VASP2KP

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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:

VASP2KP: $k\cdot p$ models and Landé g-factors from ab-initio calculations. Zhang, Sheng et al. Chin. Phys. Lett. 40, 127101 (2023)
DOI: 10.1088/0256-307X/40/12/127101

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: