Resources for topological insulator calculations, including ab initio inputs and model code.
All content released under the MIT license except for vasp_scripts/eigenval2foo.py, which predates this project and is released under the GPLv2.
Ab initio inputs:
-
vasp_scripts/bi2se3poscar: generates POSCAR for Bi2Se3 hexagonal or rhombohedral unit cell (number of layers is a multiple of 15).
-
vasp_scripts/bi2se3poscar_frac: generates POSCAR for Bi2Se3 hexagonal cell (number of layers is a multiple of 5).
-
vasp_scripts/bi2se3poscar_surf_relaxed: generates POSCAR for Bi2Se3 hexagonal slab using published data for relaxed distance between quintuple-layers.
-
vasp_inputs/Bi2Se3/bulk: INCAR, KPOINTS, and POSCAR files for bulk rhombohedral and hexagonal cell band structure.
-
The POTCAR file for Bi and Se must be provided. We use the PAW_PBE POTCAR files provided with VASP.
-
Subdirectories are organized as *-chg and *-bands. The chg inputs generate the charge density files CHG, CHGCAR which are then copied into the bands directory.
-
Model code:
-
ti3D_eigen/ti3d_eigen.py & ti3D_eigen/mnk12.py: implement bulk and slab Hamiltonians for Bi2Se3. For more details see ti3D_eigen/README.md.
-
ti3D_gf: Fortran implementation of slab Hamiltonian. Will be used to obtain Green's functions for performing transport calculations.