This is the accepted manuscript made available via CHORUS. The article has been
published as:
Local theory for Mott-Anderson localization
Sudeshna Sen, Hanna Terletska, Juana Moreno, N. S. Vidhyadhiraja, and Mark Jarrell
Phys. Rev. B 94, 235104 — Published 2 December 2016
DOI: 10.1103/PhysRevB.94.235104
A local theory for Mott-Anderson localization
Sudeshna Sen,1 Hanna Terletska,2 Juana Moreno,3, 4 N. S. Vidhyadhiraja,1, ∗ and Mark Jarrell3, 4, †
1
Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore-560064, India
2
Department of Physics, University of Michigan, Ann Arbor, Michigan 48109, USA
3
Department of Physics & Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA
4
Center for Computation & Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA
The paramagnetic metallic phase of the Anderson-Hubbard model (AHM) is investigated using a
non-perturbative local moment approach within the framework of dynamical mean field theory with
a typical medium. Our focus is on the breakdown of the metallic phase near the metal-insulators
transition as seen in the single-particle spectra, scattering rates and the associated distribution of
peak
Kondo scales. We demonstrate the emergence of a universal, underlying low energy scale, TK
.
This lies close to the peak of the distribution of Kondo scales obtained within the metallic phase of
peak
the paramagnetic AHM. Spectral dynamics for energies, ω . TK
display Fermi liquid universality
peak
crossing over to an incoherent universal dynamics for ω ≫ TK
in the scaling regime. Such
universal dynamics indicate that within a local theory the low to moderately low energy physics is
governed by an effective, disorder renormalised Kondo screening.
1.
INTRODUCTION
Disorder is ubiquitous in real materials, strongly influencing their properties1–3 . Another aspect of several condensed matter systems like the heavy fermions or transition metal oxides is the presence of strong electronelectron interactions4,5 . In particular, Coulomb correlations and disorder may individually drive a system towards a metal-insulator transition. While the Anderson metal-insulator transition6 is caused by quenched
disorder, the Mott-Hubbard metal-insulator transition
emerges from strong Coulomb repulsion5 . The simultaneous presence of disorder (W ) and interaction (U ) effects
is known to influence material properties in subtle ways.
Over the last few decades, several experimental works on
a range of systems1,7–14 have highlighted the importance
of the interplay of disorder and interactions. The early
theoretical studies of such systems15 mainly focused on
the weak disorder limit, perturbing around Fermi liquid
theory. It is now known that the subtle interplay of disorder and interactions may lead to non-Fermi liquid like
responses in the thermodynamic quantities, as observed
in several experiments8 ; therefore, one requires a nonperturbative framework that can deal with interactions
and disorder on an equal footing.
One of the most intriguing aspects of strongly correlated electron systems is the appearance of low-energy
scales16–18 . For metals with strong electronic correlations
a frequently observed scenario is the presence of longlived quasi-particles representing a coherent Fermi liquid
picture at the lowest temperatures (T ) and energy scales.
A universal low energy scale, T ∗ , lies at the heart of all
strongly correlated electron systems that manifests in the
universal transport properties of these materials18 . Over
the past few decades, the dynamical mean field theory
(DMFT) has stood out as a very successful theoretical
framework for understanding several aspects of the low
energy physics of strongly correlated electron systems5 .
Since, in DMFT, any lattice-fermion model reduces to a
local quantum impurity model, the involvement of Kondo
physics is inevitable. Thus, universal behavior due to the
emergence of a universal low energy scale is generally attributed to the underlying Kondo effect. For example in
the DMFT picture of the metallic phase of the Hubbard
model5,19 , the Kondo effect leads to full quenching of
the electron spin degrees of freedom resulting in a nondegenerate Fermi liquid ground state characterized by
a low energy Fermi liquid scale. In the vicinity of the
Mott transition, the strongly correlated metal is therefore characterized by a low-energy scale corresponding
to the coherence temperature of a Fermi liquid5,19 .
The emergence of a single low energy/temperature
scale may not be restricted to clean strongly-correlated
electron systems, but has also been predicted in
the context of diluted two-dimensional electron gases
(2DEGs)20 . Phenomenological theories, based on experimental observations in 2DEGs7,21,22 , established a
similarity between the metal-insulator transitions in such
disordered systems and the conventional Mott-Hubbard
metal-insulator transition. Studies in these directions
are important for understanding the true driving force
behind metal-insulator transitions observed in disordered interacting systems. A finite temperature study
of the effects of disorder on the non-zero temperature
Mott transition23 also revealed the prevalence of a single parameter scaling of the distribution of quasi-particle
weights in the vicinity of a disordered Mott transition.
A natural question that follows from these studies is
whether such scaling with respect to a single low energy
scale also manifests in the dynamics of the microscopic
quantities like the single particle spectra or the disorder
averaged scattering rate in a disordered interacting system at zero temperature. And if such universal dynamics exists, then how general is this observation across the
W − U phase diagram? The origin and evolution of such
low energy scales with respect to W and/or U would then
reflect upon the driving force behind the localization of
the electrons.
The understanding of the behavior of the low en-
2
ergy scales in a strongly correlated system thus stand
out as a key prerequisite irrespective of the presence
or absence of disorder. Several theoretical frameworks
have attempted to understand the interplay of disorder and strong correlations24–26 . However, the study
of emergent low energy scales in the simultaneous presence of disorder and electron-electron interactions require non-perturbative frameworks. Studies using the
framework of the DMFT have provided several insights
in these directions. A computationally inexpensive approach involves the framework of DMFT and utilization
of the ‘typical’ density of states (TDoS, ρtyp )27,28 for
self-consistently obtaining the effectively local hybridizing medium, Γ(ω)29–33 , in which the single impurities are
embedded. This construction of the DMFT bath utilizing
the ρtyp (ω) is known as the TMT-DMFT framework32.
The TDoS is most appropriately approximated as the
geometric average of the local density of states (LDoS),
hρ(ω)igeom = ρtyp (ω) = exphln ρi (ω)i with ρi (ω) being
the local density of Rstates. Another way of representing
this is ρtyp = exp dVi P (Vi ) ln ρi (ω), where Vi represents the bare random potential and P (Vi ), the probability distribution followed by these bare site energies.
While, ρtyp (0) is critical at the Anderson transition34,35 ,
Rthe average density of states (ADoS) given by ρarith (ω) =
dVi P (Vi )ρi (ω) is not critical. The TDoS behaves like
an order parameter for the metal-insulator transition
originating in the metallic phase; in the insulating phase
it is trivially zero at all frequencies. Thus, in principle
the TMT framework is designed to capture the physics
of the metal-insulator transition approaching from the
metallic phase.
The TMT-DMFT method was first applied to the
Anderson-Hubbard model by Byczuk et al.29 who explored the W − U paramagnetic phase diagram using
numerical renormalization group (NRG) as the impurity
solver. Three distinct phases were identified namely, a
correlated metallic phase, a Mott insulating phase and
an Anderson insulating phase. Additionally, a coexistent
regime of the metal-Mott insulating phase was reported.
The Mott and Anderson insulator phases were found to
be continuously connected. The characterization of these
phases were based on the behavior of the band center
of the TDoS (ρtyp (0)) and the ADoS (ρarith (0)). The
metallic phase featured a non-zero ρtyp (0) and ρarith (0).
For weak to moderate W , a sharp transition from the
metallic to a gapped insulating phase was observed where
both ρtyp (0) = 0 and ρarith (0) = 0. This metal-insulator
transition was similar in characteristics with the conventional single band Hubbard model and hence this insulating phase was termed as the Mott insulator. Moreover,
the density of states in this phase featured prominent
Hubbard subbands. Additionally a metal-Mott insulator
coexistence regime similar to the p-h symmetric singleband Hubbard model was identified in the W -U plane
that terminated at a single W . The Anderson insulator
was characterized as a phase that featured ρtyp (0) = 0
and ρarith (0) 6= 0. Additionally, the Hubbard bands were
broad and diffused.
Although, the NRG is highly efficient in capturing the
Kondo effect, the distribution of Kondo scales, a natural occurrence in interacting disordered systems, was not
explored in Ref. 29. Thus the role of the local Kondo
scales could not be deduced from the above calculation.
Such a direction was however explored using slave-boson
mean-field theory calculations31 , highlighting the role of
the local quasi-particle weights, Zi , that may also serve
as an order parameter for the localization physics in the
Anderson-Hubbard model. Close to the disorder driven
metal-insulator transition at U/W < 1 a two fluid picture was proposed. Through TMT-DMFT calculations
they proposed a spatially inhomogeneous picture where
in certain regions there existed Mott fluid droplets with
Zi → 0 and at other regions Zi → 1 representing Anderson localized particles. Irrespective of the spatially inhomogeneous picture, one would expect a metal-insulator
transition to occur at a critical disorder strength, Wc ,
when the U is fixed, and this would coincide with the
vanishing of the impurity hybridization obtained from
the TDoS. A conventional Mott-like picture was proposed
to prevail for the U driven metal-insulator transition at
sufficiently small disorder strengths. A similar line of reasoning based on the behavior of the impurity hybridization would lead us to expect that the Mott upper critical
interaction, Uc2 , would coincide with the vanishing of the
impurity hybridization obtained from the TDoS.
However, it is also well known that slave-boson based
solvers fail to account for inelastic scattering and thus
fail to predict the correct lineshape of spectral functions
and scattering rates36,37 . Moreover, the physics at low
energies, may be highly affected by the physics at higher
energy scales. Thus, in order to have a precise understanding of the spectral/dynamical properties in a correlated system, we require all energy scales and interaction strengths, from weak to strong coupling, to be handled within a unified theoretical framework. In this work
we revisit the metallic phase of the Anderson-Hubbard
model using the local moment approach (LMA)38 as
an impurity solver within the TMT-DMFT. The LMA
has been successfully applied for several impurity38–40
and lattice models16,41–43 (within DMFT). The LMA is
known to capture the Kondo effect correctly while also
capturing the correct lineshape of the spectral functions.
With this set up we look into the evolution of the distribution of Kondo scales as a function of W and U . Additionally, we explore the scattering dynamics within the
current non-perturbative local framework, and identify
universal dynamics and scaling similar to the clean interacting scenario. It should be noted that all the calculations presented in this work pertain to the metallic
phase and an exploration of the insulating phases is beyond the scope of the current work. These results are
therefore relevant in the context of the breakdown of the
metallic phase towards Mott or Anderson localization.
3
2.
MODEL
The Anderson-Hubbard model is considered as a
paradigmatic model for looking into the interplay of
strong electron interactions and disorder. It is given by,
X
X
(Vi − µ)n̂iσ
tij c†iσ cjσ + H.c. +
Ĥ = −
i,σ
hiji,σ
+U
X
n̂i↑ n̂i↓ ,
(1)
i
where, c†iσ (ciσ ) is the fermionic creation (annihilation)
operator for an electron with spin σ at site i, and
n̂iσ = c†iσ ciσ , tij is the nearest neighbour site to site hopping amplitude considered to be constant in this work,
U is the onsite Coulomb interaction energy. The lattice is represented by a three-dimensional cubic DoS
with full bandwidth, D = 3. The random local potential Vi follows a ”box” distribution P (Vi ) such that
1
Θ(W −|Vi |), where Θ(x) is the Heaviside step
P (Vi ) = 2W
function. A global particle-hole symmetry is imposed by
µ = U/2. At W = 0, this model reduces to the particlehole (p-h) symmetric single-band Hubbard model, which
displays a first order Mott transition at zero temperature, T = 0, as a function of U . On approaching this
transition from the Fermi liquid (FL) side, the Kondo
0
scale, TK
vanishes at a critical point, Uc2 , marking the
transition to the Mott insulating state. On approaching
from the Mott insulating side, the Mott gap vanishes at
a critical point, Uc1 , where, Uc1 < Uc2 . This scenario
in the W = 0 case motivates us to look at the regimes,
U < Uc2 and U > Uc2 distinctly. For a three-dimensional
simple cubic DoS, within the LMA, we have found out
that the Mott MIT occurs at Uc2 /D ∼ 0.8 which corresponds to Uc2 ≈ 2.3, the bandwidth (D) being equal to
3. This result compares well with the value predicted by
NRG calculations (∼ 1.1D)44 .
For treating non-zero disorder in the presence of interactions (Eq. (1)) we employ the TMT-DMFT framework
where we map the disordered lattice model on to an ensemble of single impurity Anderson models, each embedded in a self-consistently determined effective medium,
Γ(ω), which is obtained from ρtyp (ω), as described in
Appendix B. The reader is also referred to several previous works29–31,33,34 for the details of the formalism. In
Appendix A and B we also describe the implementation of the LMA within the TMT-DMFT framework.
We typically solve for ∼ 105 disorder realizations each
of which involves the calculation of the local interaction
self-energy, Σi (ω).
3.
RESULTS AND DISCUSSIONS
In the absence of interactions, Eq. (1) reduces to the
Anderson model of non-interacting electrons6 . Here, the
metal to insulator transition is not characterized by the
vanishing of the DoS. Instead, the hybridization paths get
canceled accompanied by weak localization of the wave
functions due to coherent backscattering from impurities or exponential localization of the wave functions in
deep-trapped states2,18,45 . As a result, the electrons occupying such exponentially localized states are confined
to limited regions in the space and cannot contribute
to the transport. As the disorder potential, W , is increased, more and more regions in space become exponentially localized and the system undergoes a metalinsulator transition as a function of W . At the Anderson localization
transition the average DoS given by,
R
ρarith (ω) = dVi P (Vi )ρi (ω), with ρi (ω) being the LDoS,
is not critical. However,
the geometrical mean of the
R
LDoS, ρtyp = exp dVi P (Vi ) ln ρi (ω), better approximates the critical nature of the Anderson localization
transition. The local TMT framework adopted here reproduces some of the expected features of the Anderson
localization transition, but underestimates the critical
disorder strength, Wc 35 . Although by construction the
local TMT framework is able to describe qualitatively the
effects of strong localization due to disorder, all non-local
coherent backscattering effects are lost. The localization
mechanism explicitly contained within the TMT is essentially the physics due to deep-trapped states where the
states initially above and below the bare band-edge become localized in deeply trapped states2,45,46 . This effect
is subsequently fed back into the hybridizing medium so
that the band center also localizes. Within TMT, the
band edge of ρtyp (ω) then monotonically moves towards
the band center such that at the critical disorder strength
even states at the band center are exponentially localized.
Perturbative studies on the weakly interacting disordered electron gas dates back to the seminal work of Altshuler and Aronov24. Later extensions include the twoloop large-N reormalization group analysis of Punnoose
and Finkelstein25 , that could describe a metal-insulator
transition in a two-dimensional electron gas. However, in
disordered interacting systems there also exists a number
of relevant phenomena that are beyond the reach of perturbative methods. For example, the work by Milanović,
Sachdev and Bhatt47 and later by Bhatt and Fisher48
showed the importance of disorder in describing the instability of a disordered, interacting Fermi liquid towards
the formation of local moments. The treatment of interactions within the non-pertubative framework of DMFT5
can naturally incorporate the tendency towards the formation of local moments31 . In this work, we revisit the
paramagnetic phase of the AHM and try to elucidate the
mechanism that could lead to the formation of such local
moments in a disordered, interacting system. In particular, we look into the single particle quantities across a
broad range of U and W parameters, putting particular
emphasis on the scattering rate and the evolution of the
distribution of Kondo scales with respect to U and W .
4
10
10
4
10
10
5
-1
U=1.2
10
-2
10
U=1.8
-3
10
U=2.7
-4
10
-5
10 0 0.5 1 1.5 2 2.5 3
W
3
2
10
1
3
W=1.8
W=2.1
W=2.575
W=2.625
*
6
U=1.2
W=0.4
W=1.0
W=1.6
W=2.2
W=2.6
distribution, P(εi )
10
7
TKpeak
distribution, P(Tk)
10
2
1
0
10 0
0.02
0.04
0.06
0.08
Kondo scale, Tk
FIG. 1. Distribution of Kondo scales: In the main panel,
the evolution of the TK distribution as a function of W for
U = 1.2 is shown on a linear-log scale. The distributions
peak
are peaked and (sharply) bounded from below by TK
, the
scale associated with the respective particle-hole symmetric
limit of the effective impurity problem embedded in the typical
medium. The shaded region highlights the narrow range of
TK ’s spanned by small W in contrast to the higher TK long
peak
tails spanned by larger W ’s. (inset) TK
is plotted as a
function of W for U = 1.2, 1.8, 2.7. While, U = 1.2, 1.8
correspond to U < Uc2 , U = 2.7 > Uc2 . Hence, in the W = 0
limit U = 1.2 and U = 1.8 correspond to Fermi liquids with
peak
0
TK
= TK
≈ 0.025 and 0.007, respectively. On the other
0
hand, U = 2.7 corresponds to a Mott insulator with TK
=
peak
TK
= 0.
3.1.
Distribution of Kondo scales:
It is well known that the metallic DoS of the particlehole symmetric single-band Hubbard model exhibits a
three peak structure, with a well defined Abrikosov-Suhl
resonance centered around the Fermi energy, that signifies the low-energy quasiparticle coherence present in the
system, symptomatic of an underlying coherence scale,
05
TK
. The full width at half maximum of this resonance
is one measure of the low energy Kondo coherence scale,
0
TK
, present in the Fermi liquid. The local quasi-particle
−1
weight, Z = 1 − ∂ReΣ(ω)
provides another measure∂ω
ment of this energy scale. Above this coherence scale,
physical properties are dominated by incoherent electronelectron scattering effects and Fermi liquid theory loses
its validity although, recent state-of-art DMFT calculations indicate a resilient quasi-particle regime before the
system crosses over to a bad metal regime49 . In the presence of disorder the translational invariance is broken,
so the screening of the local moments by mobile electrons should be spatially non-uniform. While some sites
may be strongly hybridized with the local medium, others
may be weakly hybridized. For sites that are weakly hybridized with the local surroundings charge fluctuations
are suppressed, thus representing a reduced screening in
comparison to the sites that strongly hybridize with the
0
-0.3
0
0.3
-0.6
0.6
effective disorder (ε*i)=εi+Re Σi(0)
FIG. 2. Distribution of the renormalized site energy,
ǫ∗i = ǫi + ReΣi (0), with ǫi = Vi − U/2, plotted for U =
1.2 and W = 1.8, 2.1, 2.575, 2.625. A pronounced weight
is observed around ǫ∗i = 0 that represents the particle-hole
symmetric limit. The initially broad peak becomes narrower
and grows in intensity as W is increased. Such an evolution
of ǫ∗i as a function of increasing W indicates that a majority
of sites tend to attain a TK close to that of the particlehole symmetric limit. This can be correlated with the skewed
nature of P (TK ) in Fig. 1 as W is increased. Note that the
entire range is not shown.
surrounding medium. Therefore, in a strongly correlated
disordered system, the coherence scale is a random quantity with an associated distribution.
Within the TMT-DMFT implementation we solve an
ensemble of impurity problems embedded in an effective
disorder averaged medium. We use the LMA as our impurity solver. The LMA is designed to capture the dynamical spin flip scattering processes encountered by an
↑ / ↓ spin occupied impurity. These processes lie at the
heart of the physics associated with the Kondo effect50 ,
and their energy scale is on the order of the Kondo scale.
The LMA can capture such extremely low energy scales
efficiently. Within the LMA, a measure of the Kondo
scale is provided by the position of the resonance in the
transverse spin polarization propagator50. We therefore
end up with a self-consistently determined distribution of
such spin-flip scattering energy scales that represent the
energies associated with the Kondo screening of the impurities by the disorder averaged effective non-interacting
host.
In Fig. 1 we show the distributions of Kondo scales,
TK , for various disorder strengths, W , at a fixed U = 1.2.
The local nature of the framework renders the distributions to be peaked and bounded from below (also observed in earlier works at non-zero temperature23 and
peak
square lattice51 ). This peak, TK
, is associated with the
particle-hole (p-h) symmetric limit of the effective impurity problem embedded in the disorder averaged medium
that is also p-h symmetric and is identical for all such
5
single-impurity sites. Due to the local nature of the solution, the effective Kondo screening experienced by any
impurity moment could thus be only dependent on the Vi
of the respective impurity. Therefore sites which are at or
close to the p-h symmetric limit will experience the least
Kondo screening and hence will have the lowest TK . The
shaded region in Fig. 1 demonstrates the narrow area under the curves corresponding to the low disorder limit of
W = 0.4 for U = 1.2, in contrast to the long tails in the
distributions corresponding to the higher values of W .
The initial effect of increasing W is to screen the effects
peak
FIG. 3. A schematic of the surface formed by the TK
as a
function of U and W .
peak
of U even at the lowest energy scales, such that TK
is pushed to higher values; subsequently, with increasing
peak
W , TK
decreases monotonically, signifying the onset
of disorder induced scattering cooperating with interaction driven scattering in the low frequency region, and
tending to localize the system.
peak
In the inset of Fig.1 we plot TK
as a function of
W for different interaction strengths, U . When W = 0,
the systems with U = 1.2 and 1.8 are Fermi liquids with
peak
0
Kondo scales TK
= TK
≈ 0.025 and 0.007, respectively. For U = 2.7, the system is a Mott insulator
peak
0
with TK
= TK
= 0. As shown in the inset of Fig.1,
peak
for U = 2.7 (U > Uc2 ), the TK
evolves from being
zero at low W ≪ U , and then at W = Wc1 a non-zero
peak
TK
emerges that subsequently increases with increasing disorder signifying a regime where disorder screens
the effects of strong interactions. This initial screening of
electron-electron interactions due to disorder is true even
for smaller U = 1.2 or U = 1.8 (U < Uc2 ) as discussed
peak
earlier. Subsequently, TK
→ 0 as W is increased, an
observation that holds true for both U = 1.2 and U = 1.8.
Particular insight about the respective behavior of
P (TK ) may be obtained by looking at the evolution
of the effective site potential energy (ǫ∗i ) as a function of increasing W . In Fig. 2 we show the distribution of the disorder renormalised site energy, P (ǫ∗i ),
for W = 1.8, 2.1, 2.575, 2.625 at U = 1.2, with
ǫ∗i = Vi − U/2 + ReΣi (0). The distribution is marked
by a peak around ǫ∗i = 0, indicating that a majority of
sites tend to attain a disorder renormalized site potential energy close to the p-h symmetric limit. This expeak
plains why the TK
is determined by the Kondo scales
corresponding to the sites that are at or close to halffilling. This peak is initially broad for a relatively low W
(W = 1.8) and becomes sharper as the W is increased.
This shows that as the disorder is increased more number
of sites experience a reduced Kondo screening. In other
words, for stronger W ’s, the distribution of Kondo scales
become more and more skewed such that even sites that
are quite far away from half filling may experience a reduced Kondo screening resulting in a Kondo energy scale
close to that corresponding to the p-h symmetric limit.
It is to be noted that such a behavior of P (ǫ∗i ) has
been shown to exist close to an interaction driven transition at a fixed W 52,53 , where such a behavior of P (ǫ∗i )
has been dubbed as perfect disorder screening. In other
words similar observations were shown to be prevalent
close to the metal-Mott insulator phase boundary of the
symmetric, paramagnetic AHM52,53 . In this work, we
show that this behavior of P (ǫ∗i ) and P (TK ) is generic
to a broader parameter regime. These observations are
not just restricted to U driven metal-insulator transition
at low W , but applies to W driven transitions also even
if the bare interaction strength is small. The physical
picture underlying the above observation is the following: for strong disorder potential, as we approach a disorder driven metal-insulator transition, the Γtyp (0) between any site and its host becomes sufficiently small
such that the ratio, U/πIm(Γtyp (0)) ≫ 1, and these sites
with ǫ∗i ∼ 0 experience stronger interaction effects, pushpeak
ing TK
towards zero, even though the bare interaction
strength is small. In Fig. 3 we summarize the above analpeak
ysis by representing the surface of TK
scales as a funcpeak
tion of both U and W . Since TK
represents the most
probable value of the underlying Kondo scale, we now ask
the question whether this can be related to the scattering dynamics of the system close to the metal-insulator
transitions observed in the AHM. In the following section
we therefore explore the imaginary part of the disorder
averaged self-energy, -ImΣave (ω).
3.2.
Scattering dynamics
In a strongly correlated system the imaginary part of
the interaction self-energy, -ImΣ(ω), relates to the scattering rate. Thus the -ImΣ(ω) is a mirror of the underlying scattering dynamics present. In a disordered
interacting system we need to look at the average selfenergy, -ImΣave (ω), obtained from the arithmetically averaged Green’s function, hG(ω)iarith , where h. . . iarith denotes arithmetic averaging with respect to P (Vi ). It is
this average quantity that represents the physical Green’s
function of the system. The quantity, hG(ω)iarith may
6
U=1.2
-ImΣave(ω)-a0
0.5
2
0
-0.005 0
ω
U=2.7
4
W=2.2
2.55
2.575
2.6
2.625
2
a ω′
1
W=1.2
W=1.25
W=1.4
W=1.6
2
fit: a ω′
1.5
1
3
-ImΣave(ω)-a0
3
0.005
1
0.5
0
2
-0.005
0
ω
0.005
1
a0=-ImΣave(ω=0)
a0=-ImΣave(ω=0)
0
-30
-20
-10
0
10
ω′=ω/ΤΚpeak
20
30
0
-30
-20
-10
0
10
ω′=ω/ΤΚpeak
20
30
FIG. 4. Universal scaling of -ImΣave (ω): (Left main panel) The −ImΣave (ω) with the static part (a0 = −ImΣave (0))
peak
subtracted is plotted for U = 1.2, on an energy scale, ω ′ , with the bare frequency, ω rescaled by TK
that has been obtained
from the respective P (TK ) plots. (Left inset) The same sets of data are plotted on a bare energy scale, ω. (Right main panel)
The −ImΣave (ω) with the static part (a0 = −ImΣave (0)) subtracted is plotted for U = 2.7 on the rescaled energy scale, ω ′ .
(Right inset) The same sets of data are plotted on a bare energy scale.
FIG. 5. A schematic demonstrating the self-energy scattering dynamics corresponding to different energy regimes as a
function of disorder, W within the metallic phase. It should
be noted that the the quantity ξ separating the ‘incoherent
universal’ and the ‘incoherent non-universal’ regimes is just
symptomatic of the proximity to the metal-insulator transition. In strong coupling as W → Wc , where Wc is the critical
disorder strength for the metal-insulator transition when approached from the metallic side, ξ → ∞ in the scaling regime.
be obtained from the Hilbert transform of ρarith (ω),
R
(ω ′ )dω ′
given by, hG(ω)iarith = ρarith
. Accordingly, the
ω−ω ′
average self-energy, that represents the scattering dynamics, is obtained from the Dyson’s equation given by
Σave (ω) = G(ω)−1 − hG(ω)i−1
arith . The host Green’s function G(ω) embodies the typical nature of the disorderaveraged medium.
In a clean Fermi liquid, the −ImΣave (ω) = −ImΣ(ω) ∼
0
0
|ω|2 for ω < TK
(where TK
is the lattice-coherence
scale or the Kondo scale in a clean lattice). With this
background we look at the low frequency region of ImΣave (ω). In Fig. 4, we subtract the static contribution of the impurity scattering, a0 = −ImΣave (0) and
plot the quantity, -ImΣave (ω) − a0 for various disorder
strengths at fixed interaction strengths, U = 1.2 (left
panel) U = 2.7 (right panel). The parameters presented
are close to the disorder driven metal-insulator transition
boundary. In the main panels we plot this quantity on
peak
peak
a frequency rescaled, ω ′ = ω/TK
axis, relating TK
to the inverse scattering rate of the particles. The insets to these figures show the low frequency part of the
self-energy spectrum, -ImΣave (ω) − a0 , on an absolute
scale, i.e. vs. ω. In either case (U = 1.2 or U = 2.7)
of Fig. 4 the self-energy spectrum for various W ’s look
quite distinct on the bare energy scale being dependent
on the disorder strength, W . These plots also reflect
upon the diminution of the effective Kondo scale as W
is increased, thus relating to Fig. 1. In contrast to the
insets of Fig. 4, the main panels of Fig. 4 illustrate the
self-energy spectrum on a rescaled axis, with the rescaled
peak
frequency, ω ′ = ω/TK
. It is also observed that the
low energy spectral dynamics of -ImΣave (ω) − a0 ∼ ω ′2
for ω ′ < 1. At higher energy scales, a clear departure from ∼ ω ′2 is evident as anticipated. A universal scaling collapse of the single-particle self-energy, with
peak
respect to TK
is observed reminiscent of the conventional correlated lattice scenario19,54 . The clear collapse
due to this rescaling suggests that, within a local theory, even in presence of a random potential, an energy
peak
scale ∼ TK
serves as a Fermi liquid scale, just as in
the clean case. Moreover, as seen from the main panel
of Fig. 4, although the coherent Fermi liquid scattering
7
regime is restricted for ω ′ ≤ 1, a universal scattering
dynamics is significantly observed until much higher energy scales. In other words, this signifies that within a
local theory for interacting disordered systems, the quasiparticle excitations are in fact determined by a disorder
peak
renormalized single impurity Kondo scale, TK
. Let us
now comment on the parameter regime where this collapse is most significantly observed. The scaling collapse
for U = 1.2 holds true for higher disorders and very close
peak
to the transition where the TK
itself is exponentially
small. Note that the values of W = 2.575, 2.6, 2.625 in
Fig. 4 correspond to very small scales in Fig. 1. So, in
Fig. 4(left panel) representing U = 1.2, the W ’s represent values close to the metal to a disorder driven MottAnderson insulator transition. A similar scenario is observed for U = 2.7, as shown in the right panel of Fig. 4.
If we now locate W = 1.2, 1.25, 1.4 in Fig. 1 (violet
curve), these values would approximately correspond to
peak
TK
∼ 0.00009, 0.0005, 0.001 respectively, and would
thus represent W ’s close to a metal-insulator transition
resembling a clean Mott transition. Note that according to Ref. 29, at the critical disorder strength where
this metal-insulator transition would occur the ρtyp (0),
ρarith (0) would vanish simultaneously, ‘on the spot’. In
Ref. 29, the insulating phase resulting from this transition was termed as the disordered Mott insulator phase.
In accordance with the observations of Ref. 31, we also
peak
speculate that the TK
would continuously vanish to
zero at the critical W . So, as observed in Fig. 4, univerpeak
sal scaling, until ω ≫ TK
is observed from W = 1.2
and W = 1.25, representing parameters very close to
the disordered Mott transition. Note that since we could
not reach such low energy scales for the metal to MottAnderson insulator transition at higher W for U = 2.7,
demonstrating such a scenario in this regime was beyond
the scope of the current work.
We note in passing, that such a universal scaling collapse scenario could already be anticipated from Fig. 2
where we demonstrated the evolution of the distribution of the renormalised site energies, ǫ∗i as a function
of increasing disorder. As W is increased in presence of
a fixed U , the pronounced tendency of an appreciable
number of sites to acquire a renormalised site potential,
ǫ∗i = 0, already reflect upon the possible emergence of
a universal low energy scale close to the disorder driven
metal-insulator transition. This in turn manifests as a
universal scaling collapse in the spectral dynamics of ImΣave (ω) − a0 . This renormalized single-particle dynamics is summarized in Fig. 5 as a schematic. Such
universal physics determined by a single energy scale,
even in the presence of strong disorder, suggests that
the local effect of disorder is to only renormalize the
onsite interaction between the electrons, such that the
underlying low energy quasiparticle excitations are still
determined by Fermi liquid dynamics, similar to a conventional Mott transition scenario. This is possibly a
consequence of the underlying scattering mechanism due
to deep-trapped states prevalent within a local theory
and its resulting feedback to the low energy sector of
the (local) hybridizing medium. It is worth mentioning that a similar universal scaling scenario of the single particle density of states was hinted at in an earlier
study by Aguiar et al. in Ref. 30. They considered an
ensemble of single impurity Anderson models embedded
in a model bath. The model bath was manually chosen, and the typical nature of the hybridization function
was parametrized in order to mimic a disorder driven
metal-insulator transition. In this work we elucidate and
demonstrate a universal scaling picture of scattering dynamics within a self-consistent scheme, where the typical
medium is determined self-consistently and depends on
the amount of disorder present.
3.3.
Density of states
The arithmetically
averaged DoS (ADoS) is defined as,
R
ρarith (ω) = P (Vi )ρi (ω) dVi , where, ρi (ω) is the local
DoS (LDoS). The typical DoS is obtained via geometric averaging
of the LDoS and is defined as, ρtyp (ω) =
R
exp P (Vi ) ln ρi (ω) dVi . As mentioned earlier, P (Vi )
represents the distribution followed by the random site
potential energies, that in this paper is chosen to be a
box distribution. In Fig. 6(a), we plot the arithmetically
averaged DoS (ADoS) and the typical DoS (TDoS) for
various W = 0.4, 1.2, 2.5 at a fixed interaction strength
U = 1.2 < Uc2 . In agreement with the U = 0 scenario,
when the disorder, W , is small, both the ADoS and the
TDoS produce almost the same density of states. With
increasing disorder, the TDoS gets suppressed over all energy scales (note that this is not spectral weight transfer,
as the TDoS is not normalized). As seen from Fig. 6(a)
there exists remnants of the W = 0 limit Kondo resonance centered around ω = 0. With increasing disorder,
this resonance initially broadens but then progressively
narrows down. In Fig. 6(b), we plot the same as above
but for U = 2.7 > Uc2 that represents a Mott insulator in the W = 0 limit of the p-h symmetric AHM. The
introduction of randomness allows for local charge fluctuations that in turn leads to delocalization of the otherwise localized moments, beyond a certain critical disorder strength, Wc1 . This picture is in agreement with
the NRG calculations of Ref. 29. This naturally manifests as the emergence of a finite density of states at
the Fermi level (ω = 0). In other words, a sharp Kondo
resonance reappears in the middle of a prominent gap,
with the inclusion of a finite amount of disorder, Wc1 ;
this gap reminds us of the Mott insulating gap in the
W = 0 limit. Based on the spectral fingerprints, we
may speculate the following: if we start from W = 1.1
at U = 2.7 and decrease W we should expect a metalinsulator transition at Wc1 . This transition is similar to
the Mott metal-insulator transition obtained in the conventional single band Hubbard model. This should be
reflected as the narrowing of (P (TK ) (not shown here
peak
for U = 2.7) and an associated decrease in TK
as W is
8
FIG. 6. Evolution of the density of states: The arithmetic mean of the density of states (DoS) also known as the average
DoS (ADoS) (solid red line, green shaded region) and the geometric mean of the DoS also known as the typical DoS (TDoS)
(solid black line, turquoise shaded region) at various W for (a) U = 1.2, (b) U = 2.7. Similar to the U = 0 scenario, when the
disorder, W , is small, both the ADoS and the TDoS produce almost the same density of states and as W increases the TDoS
gets suppressed over all energy scales.
band center
density of states (DoS)
pushed towards Wc1 . The latter is illustrated in the inset
of Fig. 1. For both Fig. 6(a) and Fig. 6(b), the high energy Hubbard bands broaden and acquire reduced spectral intensities. This broadening that is also manifested
in the self-consistently determined hybridization function
(not shown here) highlight the fact that presence of disorder introduces additional scattering pathways. In the
context of DMFT, this increases the rate at which these
high energy electrons hop off from the impurity site into
the embedding host, thus reducing its lifetime and hence
broadening the spectra at such energy scales.
0.5
0.4
0.3
0.2
TDOS: U=1.2
ADOS: U=1.2
TDOS: U=2.7
ADOS: U=2.7
0.1
0
0
0.5
1
2
1.5
2.5
Disorder strength (W)
3
FIG. 7. Comparison of the band center (ω = 0) value of the
TDoS and the ADoS as a function of W .
To conclude this section, we compare the decay of the
ρtyp (0) and the ρarith (0) for the two regimes of interaction discussed above, namely, U = 1.2(< Uc2 ) and
U = 2.7(> Uc2 ). From Fig.7, ρtyp (0) appears to be
monotonically vanishing as W is increased while ρarith (0)
appears to saturate. If the metal-insulator transition encountered at large W is continuous, as expected for small
values of U , then these results suggest that the ρarith (0)
remains finite even in the insulating phase such that the
Anderson-Mott insulator phase is gapless29 . A true characterization of the phases would require numerical simulations very close to the metal-insulator transitions. The
numerical calculations become very unstable as one approaches this limit and hence is beyond the scope of the
current work. Nevertheless, based on the above discussion, we demonstrate a qualitative picture of the different phase boundaries in Fig. 8. The different boundaries are all based on the approach from the metallic
side. The phase boundary between the metal and the
Mott-Anderson insulator phase is obtained by extrapolating ρtyp (0) to zero and the metal-Mott insulator phase
peak
boundary is obtained by extrapolating TK
(0) to zero.
peak
It is worth noting that for U = 2.7, both TK (as shown
in the inset of Fig.1) and ρtyp (0) (as shown in the inset of
Fig.7) appear to decay much more gradually than those
for U = 1.2. In Ref. 29, indeed a slow decay of ρtyp (0)
was attributed to the observation of a ‘crossover’ regime,
where a sharp metal-insulator transition could not be rigorously identified. They reported it as a smooth crossover
from the metallic to the insulating phase. It is true that,
for U = 2.7 (U > Uc2 ) our observations are similar, in
terms of the slow decay of ρtyp (0); however, we believe
prediction of a ‘crossover’ instead of a ‘sharp transition’
is difficult within the current implementation, unless we
probe deeper into the metallic regime and explore the insulating phase as well. It should also be noted that the
presence of a preformed gap in the density of states shown
in Fig. 6 in the regime where W << U and U > Uc2 perhaps indicate the presence of a first-order Mott transition
in this regime. While we obtain a similar trend as that
obtained by Byczuk et al. in Ref. 29 or by Aguiar et al.
in Ref. 31, since our current formulation lacks the ability of approach from the insulating side we cannot make
any assertive statement about the metal-Mott insulator
9
coexistence regime or the crossover regime observed in
Ref. 29.
Disorder strength (W)
5
Mott-
4 Anderson insulator
3
2
metal
1
Mott insulator
0
0
0.5
1
1.5 2 2.5 3 3.5 4
interaction strength (U)
4.5
5
FIG. 8. A qualitative phase diagram of the AndersonHubbard model, within the TMT-DMFT framework. We approach from the metallic side and identify the phase boundary
peak
based on the behaviour of the peak TK
of the distribution
of Kondo scales and/or the band center value of the typical
density of states, ρtyp (0). For example, both ρtyp (0) → 0
peak
→ 0 as the Mott-Anderson phase boundary is apand TK
proached from the metallic side. On the other hand only
peak
TK
→ 0 as the Mott phase boundary is approached from
the metallic side.
4.
CONCLUSIONS
We employed the dynamical mean field theory framework with a typical medium, to look into the interplay
of disorder and strong correlations in the paramagnetic
metallic phase of the particle-hole symmetric AndersonHubbard model using the local moment approach. Particularly, we explored the single particle dynamics by analyzing the disorder averaged self-energy and identified
the existence of a universal ‘Kondo’ scale within such
a local theoretical framework that considers the strong
correlation physics in presence of disorder scattering only
due to deep trapped states. Additionally, we showed that
peak
) in
this scale could be represented by the peak (TK
the distribution function of the Kondo scales. Moreover,
the universal regime is shown to exist up to significantly
high energies, although a strict Fermi liquid scattering
peak
. While such universal
dynamics holds true for ω . TK
dynamics similar to that observed in the strong coupling
limit of the conventional single-band Hubbard model19,54
is anticipated in the low disorder regime23 , the same is
surprising in the proximity of a Anderson-Mott transition, where the disorder is much stronger in comparison
to the interaction. But then, such an observation highlights the incipient disorder renormalised Kondo screening of the local moments to be the dominant mechanism
determining the low energy physics of the system.
As mentioned before, within the local framework of the
dynamical mean field theory in combination within the
typical medium theory, the Anderson-Hubbard model is
mapped onto an ensemble of impurity problems, where
the host for the impurities is determined by the typical
density of states. The tendency of an impurity site to
form a local moment is governed by the impurity-host
hybridization function that is determined by the typical
impurity density of states. Thus the low energy physics
will be determined by the peak of the distribution of the
density of states and reinforced by this self consistency
since all the sites see the same hybridization function. In
this case, these sites are the ones with the lowest Kondo
scale, which are at the peak of the distribution. They
are the ones closest to Mott character. The inhibition of
the low energy hybridization function would be felt by all
the impurities leading to a pronounced tendency towards
forming local moments.
Since the disorder, especially near an Anderson localization transition, strongly suppresses the hybridization
to the impurity, our observations highlight that in a disordered interacting system, Anderson and Mott mechanism of localization may not be disentangled. It is worth
noting that the behavior of the local Kondo scales and
the density of states are in agreement with the previous
works as in Refs. 29 and 31. In our work we perform a
detailed investigation of the spectra, and find that the
broad distribution of Kondo scales and the underlying
universal scattering dynamics corroborate the physical
picture of the emergence of the formation of local moments in the presence of metallic droplets, as proposed
in Refs. 31 and 55. While the emergent local moments
would tend towards a common Kondo scale, we speculate
that the Kondo scales and hence the low energy physics
associated with the metallic droplets could be inhomogeneous. These observations are particularly relevant for
understanding the underlying mechanisms that lead to
the breakdown of the metallic phase towards a Mott or
Mott-Anderson localization transition. However, in order
to assert the true nature of this spatial inhomogeneity we
require to go beyond the local framework and incorporate
non-local dynamical fluctuations.
The local moment approach is an inherently nonperturbative impurity solver neither confined to low energies like the slave-boson approach nor to weak coupling
like the iterated perturbation theory or modified perturbation theory approaches. While for non-disordered correlated systems this has clearly been demonstrated50,56 ,
our present calculations show that it does capture the
strong correlation physics in accordance with the numerically exact NRG calculations for disordered correlated
systems29 . With this set up established, one then asks
the question as to what happens if we include short-range
dynamical fluctuations due to disorder. Such directions
within the framework of the typical medium dynamical
cluster approximation57 are currently under our consideration.
10
ACKNOWLEDGMENTS
We would like to acknowledge fruitful discussions with
Pinaki Majumdar and Subroto Mukerjee. S.S. acknowledges the financial support from CSIR, India and JNCASR, India. This material is based upon work supported by the National Science Foundation award DMR1237565 and by the EPSCoR Cooperative Agreement
EPS-1003897 with additional support from the Louisiana
Board of Regents. Supercomputer support is provided
by the Louisiana Optical Network Initiative (LONI) and
HPC@LSU.
Appendix A: Local moment approach (LMA)
1.
Starting point: unrestricted Hartree Fock
In the following we will discuss some of the basic concepts of the zero temperature LMA formalism. A key
physical aspect of this method is the inclusion of low energy spin-flip excitations in the single-particle dynamics.
This is facilitated at the inception by starting from the
unrestricted Hartree Fock (UHF) state: local moments,
µ̄, are introduced from the outset, to get a direct handle
on the low energy spin-flip processes. The solutions are
built around simple symmetry broken static mean-field,
UHF, states, containing two degenerate states µ̄ = ±|µ̄|,
where, |µ̄| = |hn̂i↑ − n̂i↓ i|, the average being over the UHF
ground state. We label A and B for solutions µ̄ = +|µ̄|
or −|µ̄| respectively50 . For an understanding of the formal details the reader is referred to16,38,42,50,58,59 . Here,
we briefly recap the main equations. The single particle
UHF Green’s functions for the paramagnetic case, are
given by,
1
,
− ei + x − Γ(ω)
1
G↓UHF (ω) = +
,
ω − ei − x − Γ(ω)
G↑UHF (ω) =
ω+
2.
Inclusion of spin-flip scattering dynamics
Within the LMA in practice, we approximate the dynamical part of the self-energy by the (nonperturbative)
class of spin-flip diagrams shown in Fig. 9. Here, the bare
propagators are that of UHF and therefore the inclusion
of all these diagrams constitute the UHF+random phase
approximation (RPA) scheme. We thus build a two selfenergy description, as represented in Fig. 9 and mathematically represented as,
Z ∞
dω ′ UHF
Gσ̄
(ω − ω ′ )Πσ̄σ (ω ′ ).
(A5)
Σσ (ω) = U 2
2πi
∞
Πσ̄σ (ω) is the transverse-spin polarization propagator
(with σ̄ = −σ), which in the current RPA scheme em0 σ̄σ
ployed is expressed as, Πσ̄σ (ω) = 1−UΠ0 Πσ̄σ . The bare polarization propagator, 0 Πσ̄σ (ω) is expressed in terms of
broken
mean-field propagators as, 0 Πσ̄σ (ω) =
R ∞ symmetry
i
′ UHF
(ω ′ )G↑UHF (ω ′ − ω).
2π −∞ dω G↓
(A1)
(A2)
where, Γ(ω) is the hybridization function for the
impurity-host coupling, that, for the paramagnetic case,
is spin independent; x = 21 |µ̄|U and ei = ǫi + 12 U n,
where n is the mean-field charge as described in the
following. The density of the single-particle excitations
is given by, Dσ = − π1 ImGσUHF (ω), where, σ =↑ / ↓.
The local moment, in general, would be given by, |µ̃| =
R0
−∞ dω (D↑ (ω) − D↓ (ω)), and has to be obtained selfconsistently. When we are away from particle-hole symmetry then we also
R 0 need the impurity occupancy to be
given by, ñ = −∞ dω (D↑ (ω) + D↓ (ω)). For the pure
mean-field UHF solution, we have,
µ̃ = µ̄
ñ = n,
to be solved self-consistently. So, if we now fix x and ei
(note that they are not the bare parameters of the Hamiltonian), then Eqs. (A3) and (A4) would provide the solution at one shot and accordingly, the bare parameters
may be inferred as U = 2x/|µ| and ǫi = ei − U n/2. However, if U and ǫi are fixed then this has to be obtained by
iterative cycling. The UHF solution is severely deficient
(see42,50,58,60,61 ), for not capturing the Fermi liquid picture. In any case, being a static approximation, one has
to go beyond it to incorporate dynamics.
(A3)
(A4)
FIG. 9. Self-energy within the LMA for the single impurity Anderson model: Diagrammatic representation of
the dynamic self-energy, Σ(ω) retained within the LMA in
practice. The diagrams are expressed in terms of the polarization bubble, Πσ̄σ (ω). Wavy line: interaction, U , double
line: renormalized host/ medium propagator, hatched region:
transverse spin polarization propagator bubble. See Eq. (A5)
and the associated text.
The UHF propagators should result in a self-energy
that satisfies the basic criteria for a Fermi liquid. After some detailed algebra50 , we can then arrive at selfconsistency equation for determining the exact local mo-
11
ment that satisfies such constraints, so that the two selfenergy description may be written as,
X
σΣσ (0; ei , x) = |µ̃(ei , x)|U.
(A6)
σ
The above equation is known as the symmetryrestoration condition. Finally, the single self-energy may
be obtained as,
Σ(ω) =
i
1h
Σ̃↑ (ω) + Σ̃↓ (ω)
2
2
1
2 Σ̃↑ (ω) − Σ̃↓ (ω)
h
i,
+
g −1 (ω) − 12 Σ̃↑ (ω) + Σ̃↓ (ω)
(A7)
where,
Σ̃σ (ω) =
U
(ñ − σ|µ̃|) + Σσ (ω),
2
(A8)
with σ =↑ / ↓ and the impurity Green’s function,
h
i−1
P
Gimp = 12 σ Gσ , with Gσ (ω) = g −1 (ω) − Σ̃σ (ω)
and g(ω) = ω+ −ǫi1−Γ(ω) . Additionally, for p-h asymmetric situations60 one also needs to satisfy the Luttinger’s
theorem given by,
IL = Im
Z
0
−∞
dω ∂Σ(ω)
Gimp (ω) = 0.
π ∂ω
(A9)
The self-consistent imposition of Eq. (A6) amounts to a
self-consistency condition for the local moment |µ̄| that
enters Eqs. (A1), (A2). A low energy spin-flip scale, TK
is generated; this scale that manifests as a strong resonance in the imaginary part of the transverse spin polarization propagator, ImΠσ̄σ (ω), is proportional to the
Kondo scale50,60 . If the symmetry-restoration condition
Eq (A6) is not satisfied then a spin-flip scale occurs at
TK = 0 signaling the breakdown of a Fermi liquid.
A practical implementation of the LMA involves fixing
x = 12 U |µ̄| and ei 16,42,43,50,58,62 . The current nature of
the problem, however, requires us to fix the bare parameters of the single impurity Anderson model, namely, U
and ǫi . However, we should also note that if ǫi is fixed
instead of ei then, Eq. (A6) and Eq. (A9) would have
to be solved self-consistently requiring several ∼ 20 − 30
symmetry-restoration steps increasing the computation
time enormously. Instead, if we fix U and ei and tune µ̄
we can drastically reduce this requirement again ending
up in solving 5-6 symmetry-restoration iterations, as in
the fixed x, fixed ei algorithm. The scheme is described
as following:
1. We start with an initial guess local moment, µ̄ with
which we calculate G↑/↓ and subsequently, µ̃ from
UHF spectral functions.
2. The calculation of 0 Πσ̄σ and Πσ̄σ , and, Σ↑/↓ follows.
3. Eq. (A6) is checked and steps (1), (2), (3) are repeated until a convergence of 10−6 or lower is
achieved. With this step it can be realized that the
entire process involves calculations of coupled equations for finding the root of Eq. (A6), for which one
therefore has to provide a judicious guess to reach
the solution correctly and efficiently.
4. Finally, with proper guesses for the underlying
self-consistency equations a converged Σ(ω) is obtained. With this self-energy, we can now satisfy
Eq. (A9) by tuning ǫi .
In particular to the problem treated in this paper, we also
had to take care of the computation time required to be
able to sample sufficient number of disorder realizations.
We achieved this by bringing in some additional schemes
which would be discussed in detail in the following section.
Appendix B: Numerical implementation of
TMT-DMFT
In this section we provide technical details of our implementation of the LMA within the TMT-DMFT framework. For the sake of completeness we also outline the
steps involved in the TMT-DMFT implementation. As
outlined in the previous section, employing the LMA
with the bare parameters U and ǫi , would require a lot
of computational time. This results from the fact that,
away from p-h symmetry the impurity parameter ei that
acts like a pseudo chemical potential and explicitly enters the UHF Green’s functions via Eqs. (A1), (A2),
would have to be tuned so that the symmetry-restoration
(Eq. (A6)) and the Luttinger’s theorem (Eq. (A9)) are
self-consistently satisfied. Recall that this would result
in repeating the symmetry restoration (Eq. (A6)) step
described in several times. Instead, the impurity selfenergy may be obtained at a much cheaper effort if the
bare parameters U and the impurity parameter ei is fixed.
In that case, once the symmetry restored impurity selfenergy and Green’s functions are obtained, one can tune
the ǫi such that the the Luttinger’s theorem (Eq. (A9)) is
satisfied. This can be done without having to repeat the
impurity self-energy calculation. However, in the current
problem, the ǫi is a random quantity following a particular distribution. So, in order to resort to the fixed U ,
fixed ei scheme discussed in the earlier section we have to
first build a database for the respective (ei , ǫi ) pair with
the given hybridization. In other words, before going to
the actual calculation we do the following:
Step 1:
1. Given a hybridization function, Γ(ω) we start from
the particle-hole symmetric limit with ei = 0 and
ǫi = −U/2, for which the Luttinger’s theorem
(Eq. (A9)) is naturally satisfied. Note that in the
main text, Γ(ω), has been denoted as Γtyp (ω). So,
12
in this step the LMA solver is provided with (a)
Γ(ω), (b) U , (c) ei = 0.
2. We now increment the ei by a small step, say 0.0263 .
So, in this step the LMA solver is provided with
(a) Γ(ω), (b) U , (c) ei = 0.02. Accordingly, the
ǫi is derived by satisfying the Luttinger’s theorem
(Eq. (A9)) and an (ei , ǫi ) pair for the given Γ(ω) is
generated.
3. The above step (2) is continued until the ǫi obtained overshoots the limit set by the disorder
strength, W . Note that, ǫi = −U/2 + Vi , where
Vi is a random number between −W ≤ Vi ≤ W .
4. For the actual random configuration, Vi , and
therefore, the ǫi , we now interpolate the corresponding ei from the database and compute
the local self-energy, Σi . Finally, we construct
the local Green’s function, Gi (ω, Vi ), using the
−1
,
equation, Gi (ω, Vi ) = [G]−1 (ω) − Σi (ω) − ǫi
1
where, G(ω) = ω+ −Γ(ω)
. This would now be used
to construct ρtyp (ω).
Step 2:
The output of the Step 1 comprises N local impurity self-energies, Σi (ω) that gives us N local impurity
Green’s function, Gi (ω). With the local spectral functions, ρi (ω) = − π1 ImGi (ω), we construct the disorder
averaged DoS, using geometric averaging:
Z
ρtyp (ω) = exp dVi P (Vi ) ln ρi (ω)
(B1)
∗
†
1
2
3
4
5
6
7
8
[email protected]
[email protected]
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Physics 68, 2337 (2005).
Using Eq. (B1) we can now construct the typical Green’s
function, Gtyp (ω), from the Hilbert transform of ρtyp :
Z
ρtyp (ω ′ )dω ′
.
(B2)
Gtyp (ω) =
ω − ω′
Step 3: We define the coarse-grained lattice Green’s
function as G(ω), given by,
Z
ρ0 (ǫ) dǫ
G(ω) =
,
(B3)
−1
[Gtyp (ω)] + Γ(ω) − ǫ
where ρ0 (ǫ) refers to the bare density of states, that in
the current problem is that of the 3-dimensional cubic
lattice.
Step 4: The new hybridization may be obtained as,
Γ(ω)new = Γold + ζ (Gtyp )−1 − (G)−1 ,
(B4)
where, ζ is a mixing parameter typically set to a value
of 0.5. With ΓnewR(ω) we can go back to Step 1 and
continue until -Im | (Γnew (ω) − Γold (ω)) |dω converges
within some tolerance, which in our implementation is
chosen to be ∼ 10−3 .
Note that in order to look into the scattering dynamics,
we calculate the arithmetic average of the local density
of states, ρi (ω). As
R described in the main text, this is
given by, ρarith = dVi P (Vi )ρi (ω) and it represents the
average density of states (ADoS) of the lattice. From
the ADoS, we can then calculate the arithmetic average of the local Green’s function, hG(ω)iarith , using the,
R
(ω ′ )dω ′
Hilbert transform relation, hG(ω)iarith = ρarith
.
ω−ω ′
The disorder-averaged self-energy, Σ(ω), that represents
the scattering dynamics is then calculated as, Σave (ω) =
G(ω)−1 − hG(ω)i−1
arith .
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This is optimized by experience to minimize the number of
steps or (ei , ǫi ) pairs required to obtain a good database.