DFT2kp: Effective kp models from ab-initio data
João Victor V. Cassiano, Augusto de Lelis Araújo, Paulo E. Faria Junior, Gerson J. Ferreira
SciPost Phys. Codebases 25 (2024) · published 5 February 2024
- doi: 10.21468/SciPostPhysCodeb.25
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DOI | Type | |
---|---|---|
10.21468/SciPostPhysCodeb.25 | Article | |
10.21468/SciPostPhysCodeb.25-r0.0 | Codebase release |
Abstract
The $k\cdot p$ method, combined with group theory, is an efficient approach to obtain the low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian coefficients are written as matrix elements of the generalized momentum operator $\pi= p+ p_{SOC}$ (including spin-orbit coupling corrections), their numerical values must be determined from outside sources, such as experiments or ab initio methods. Here, we develop a code to explicitly calculate the Kane (linear in crystal momentum) and Luttinger (quadratic in crystal momentum) parameters of $k\cdot p$ effective Hamiltonians directly from ab initio wavefunctions provided by Quantum ESPRESSO. Additionally, the code analyzes the symmetry transformations of the wavefunctions to optimize the final Hamiltonian. This is an optional step in the code, where it numerically finds the unitary transformation $U$ that rotates the basis towards an optimal symmetry-adapted representation informed by the user. Throughout the paper, we present the methodology in detail and illustrate the capabilities of the code applying it to a selection of relevant materials. Particularly, we show a "hands-on" example of how to run the code for graphene (with and without spin-orbit coupling). The code is open source and available at https://gitlab.com/dft2kp/dft2kp.
Cited by 2
Authors / Affiliations: mappings to Contributors and Organizations
See all Organizations.- 1 2 João Victor V. Cassiano,
- 2 3 Augusto de Lelis Araújo,
- 4 Paulo E. Faria Junior,
- 2 Gerson J. Ferreira
- 1 Universidade de São Paulo / University of Sao Paulo [USP]
- 2 Universidade Federal de Uberlândia / Federal University of Uberlândia [UFU]
- 3 Ilum Escola de Ciência / Ilum School of Science [Ilum]
- 4 Universität Regensburg / University of Regensburg
- Conselho Nacional de Desenvolvimento Científico e Tecnológico / National Council for Scientific and Technological Development [CNPq]
- Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (through Organization: Coordenação de Aperfeicoamento de Pessoal de Nível Superior [CAPES])
- Deutsche Forschungsgemeinschaft / German Research FoundationDeutsche Forschungsgemeinschaft [DFG]
- Fundação de Amparo à Pesquisa do Estado de Minas Gerais
- Fundação de Amparo à Pesquisa do Estado de São Paulo / São Paulo Research Foundation [FAPESP]