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MagneticKP

A package uses an iterative simplification algorithm for quickly constructing k·p models.

Installation

The steps of installing MagneticKP is exactly the same as installing MagneticTB: Unzip the "MagneticKP-main.zip" file and copy the MagneticKP directory to any directory in $Path. e.g., copy to FileNameJoin[{$UserBaseDirectory, "Applications"}].

Then one can use the package after running Needs["MagneticKP`"]. The version of Mathematica should be higher or equal to 11.3.

Capabilities of MagneticKP

  • Construct the k·p model for given (co)representation matrices.
  • Both the iterative simplification algorithm and direct-product decomposition algorithm are implemented in MagneticKP.
  • By Interfacing with SpaceGroupIrep or MSGCorep packages, it can directly output the k·p Hamiltonian around arbitrary momentum, expanded to arbitrary order in k.

See arXiv:2205.05830 for details (please cite this preprint if you use our code for your research).

Examples

See Examples.

Release Notes

v1.01 2022/06/30

v1.02 2022/10/15

  • Add bandManipulate and bandplot functions for plot the band structure of kp Hamiltonian. See Examples\GeneralExamples.nb file for examples.
  • Support MSGCorep v1.0.0

v1.03 2023/03/26

  • Add a python version of MagneticKP
  • Please refer to MagneticKP-python\doc\html\index.html for detailed information on the installation, capabilities, and examples of the Python version of MagneticKP.

v1.04 2023/10/31

  • Add three functions vaspEig, bandManipulateWithVASP, and fittingKP to fit the kp Hamiltonian. See Examples\FittingKPParameters.nb file for example.