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

2. Graphene and band colorplot in BZ

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

3. 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
   

4. 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