Skip to content

Latest commit

 

History

History
78 lines (57 loc) · 3.36 KB

citation.rst

File metadata and controls

78 lines (57 loc) · 3.36 KB
Raw

How to cite phonopy

Citation of phonopy

If you have used phonopy, please cite the following article:

  • "First principles phonon calculations in materials science",

    Atsushi Togo and Isao Tanaka, Scr. Mater., 108, 1-5 (2015)

    https://dx.doi.org/10.1016/j.scriptamat.2015.07.021

    @article {phonopy,
     Journal = {Scr. Mater.},
     Year = {2015},
     Title = {First principles phonon calculations in materials science},
     Author = {Togo, A and Tanaka, I},
     Pages = {1--5},
     Volume = {108},
     Month = {Nov}
}

Some papers where phonopy was used

phonopy-qha: Thermal properties, quasi-harmonic approximation used for thermal expansion

  • "First-principles phonon calculations of thermal expansion in Ti3SiC2, Ti3AlC2, and Ti3GeC2"
    Atsushi Togo, Laurent Chaput, Isao Tanaka, Gilles Hug, Phys. Rev. B, 81, 174301-1-6 (2010)

MODULATION tag: Collective atomic modulation, symmetry breaking

  • "Evolution of crystal structures in metallic elements"
    Atsushi Togo and Isao Tanaka, Phys. Rev. B, 87, 184104-1-6 (2013)
  • "Transition pathway of CO2 crystals under high pressures"
    Atsushi Togo, Fumiyasu Oba, and Isao Tanaka, Phys. Rev. B, 77, 184101-1-5 (2008)
  • "Inversion Symmetry Breaking by Oxygen Octahedral Rotations in the Ruddlesden-Popper NaRTiO4 Family"
    Hirofumi Akamatsu, Koji Fujita, Toshihiro Kuge, Arnab Sen Gupta, Atsushi Togo, Shiming Lei, Fei Xue, Greg Stone, James M. Rondinelli, Long-Qing Chen, Isao Tanaka, Venkatraman Gopalan, and Katsuhisa Tanaka Phys. Rev. Lett. 112, 187602-1-5 (2014)
  • "First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures",
    Atsushi Togo, Fumiyasu Oba, and Isao Tanaka, Phys. Rev. B, 78, 134106 (2008)

TDISP, TDISPMAT tags: Root mean square thermal atomic displacement

  • "Neutron diffraction measurements and first-principles study of thermal motion of atoms in select Mn+1AXn and binary MX transition-metal carbide phases"
    Nina J. Lane, Sven C. Vogel, Gilles Hug, Atsushi Togo, Laurent Chaput, Lars Hultman, and Michel W. Barsoum, Phys. Rev. B, 86, 214301-1-9 (2012)
  • "Ab initio ORTEP drawings: a case study of N-based molecular crystals with different chemical nature"
    Volker L. Deringer, Ralf P. Stoffel, Atsushi Togo, Bernhard Eck, Martin Mevencd and Richard Dronskowski Cryst. Eng. Comm., (2014)

A short history of phonopy

Phonopy development started to replace and extend fropho (https://fropho.sourceforge.net/). The implementation of fropho is also based on :ref:`reference_plk`. Although fropho was implemented from scratch except for the symmetry finder and input file parser, to start the development, it was motivated by the existence of PHON code. The important part of the implementation is the symmetry handling. In fropho, at first the symmetry finder in Abinit code was employed, but later the symmetry finder was replaced by spglib (https://spglib.sourceforge.net/).