VASP2KP

License: GPLv3 PyPI

an open-source package to construct the k\cdot p Hamiltonian and Zeeman's coupling and to compute the k\cdot p parameters and Landé g-factors automatically from ab-initio calculations.


Current features

  • vasp2mat : compute matrix representations of the generalized momentum operator \hat \pi, spin operator \hat s, time reversal operator \hat T and crytalline symmetry operators \hat R on the DFT wavefunctions. The matrix elements of the operators are derived comprehensively and computed correctly within the Projector Augmented Wave method.

  • mat2kp : obtain the unitary transformation U that rotates the DFT basis towards the standard basis, and then automatically compute the k\cdot p parameters and g-factors. The obtained effective masses and g-factors are important and comparable with experimental observations.


Authors

Sheng Zhang
Haohao Sheng
Zhi-Da Song
Chenhao Liang
Zhijun Wang

Citing VASP2KP

If you are using this package, please cite the following work:

Other relevant references to cite

If you use our package you will cite VASP and the other relevant DFT references. Additionally, our package relies on the following packages:

  • IRVSP: IRVSP is an open-source program, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package.
  • IR2PW: IR2PW is an open-source program, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Quantum Espresso package (PWscf).
  • kdotp-generator: kdotp-generator is used to automatically generate k\cdot p effective Hamiltonians.

Therefore, please also cite these references:

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