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Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

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santoshkumarradha/pysktb

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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

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

  • with orbital projection on s

  • DOS

  1. Graphene and band colorplot in BZ

  1. Intrinsic Spin-Orbit-Coupling Rashba effect in Halide Perovskites

  1. Buckled antimony Sb

  2. 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 DOI

@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