pysktb 0.5.6

Description:

pysktb 0.5.6

Scientific Python package for solving Slater Koster tight-binding hamiltonian. A python package in development for creating and solving slater koster tight-binding hamiltonians for various 1D 2D and 3D systems from topological insulators to strong correlations.
Documentation
Documentation can be found at https://pysktb.readthedocs.io
Features

Generate s,p,d interactions in any given lattice
Total energy for insulators and semimetals
Specify range of interaction with more then Nearest neibghor
Spin Polarized calculations
Spin orbit coupling (only for p orbitals as of now)
Plot orbital weighted colorplots
Integration with pymatgen structres
JIT optimized with numba
Parallelization on kpoints

Installation
pip install pysktb

Examples
Example usage shown in examples.ipynb

1D chain of sp (example of 1D topological Crystiline insulator SSH)



with orbital projection on s



DOS



Graphene and band colorplot in BZ



Intrinsic Spin-Orbit-Coupling Rashba effect in Halide Perovskites




Buckled antimony Sb

preprint of Dirac cones merging in 2D Sb https://arxiv.org/abs/1912.03755



preprint of Higher Order Topological states in 2D Sb https://arxiv.org/abs/2003.12656




Low buckled Sb Surface states with SOC - Topological Crystalline Insulator



Optimized

with jit


- Parallelized over k

Features to be added

Complete pymatgen integration (high on priority)
Berry phase calculation (high on priority) already implemented need to interface
Parallelization on kpoints and orbitals.
scipy sparse matrix optimized
Spin Orbit Coupling for d,f
Bogoliubov-de-Gennes (BdG) solutions for the given system for Superconductivity
Interface with ASE structures
Create finite structures and slabs for Topological calculations within the code (requires pymatgen right now)
Greens function DOS
Convert all operations to sympy, so that one can output analytical Tightbinding matrix elements for ease of access
Low energy k.p hamiltonian from sympy

Citation
If you are using the code, please consider citing it with the followig bib

@misc{https://doi.org/10.5281/zenodo.4311595,
doi = {10.5281/ZENODO.4311595},
url = {https://zenodo.org/record/4311595},
author = {Radha, Santosh Kumar},
title = {santoshkumarradha/pysktb: Tightbinding Electronic structure codes},
publisher = {Zenodo},
year = {2020},
copyright = {Open Access}
}

License
MIT