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Cassiano, João Victor V. ; de Lelis Araújo, Augusto ; Faria Junior, Paulo E. ; Ferreira, Gerson J.

DFT2kp: Effective kp models from ab-initio data

Cassiano, João Victor V., de Lelis Araújo, Augusto, Faria Junior, Paulo E. and Ferreira, Gerson J. (2024) DFT2kp: Effective kp models from ab-initio data. SciPost Physics Codebases (25).

Date of publication of this fulltext: 16 Jul 2024 05:52
Article
DOI to cite this document: 10.5283/epub.58636


Abstract

The k⋅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 π=p+pSOC (including spin-orbit coupling corrections), their numerical values must be determined from outside sources, such as experiments or ab initio ...

The k⋅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 π=p+pSOC (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⋅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.



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Details

Item typeArticle
Journal or Publication TitleSciPost Physics Codebases
Publisher:SciPost Foundation
Open Access Type:SciPost
Number of Issue or Book Chapter:25
Date5 February 2024
InstitutionsPhysics > Institute of Theroretical Physics > Chair Professor Richter > Group Klaus Richter
Projects
Funded by: Deutsche Forschungsgemeinschaft (DFG) (386873133)
Funded by: Deutsche Forschungsgemeinschaft (DFG) (466691047)
Funded by: Deutsche Forschungsgemeinschaft (DFG) (314695032)
Funded by: Deutsche Forschungsgemeinschaft (DFG) (443416183)
Identification Number
ValueType
10.21468/SciPostPhysCodeb.25DOI
Related URLs
URLURL Type
https://scipost.org/SciPostPhysCodeb.25-r0.0Supplementary Material
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgPartially
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-586366
Item ID58636

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