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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. und Ferreira, Gerson J. (2024) DFT2kp: Effective kp models from ab-initio data. SciPost Physics Codebases (25).

Veröffentlichungsdatum dieses Volltextes: 16 Jul 2024 05:52
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.58636


Zusammenfassung

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

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftSciPost Physics Codebases
Verlag:SciPost Foundation
Nummer des Zeitschriftenheftes oder des Kapitels:25
Datum5 Februar 2024
InstitutionenPhysik > Institut für Theoretische Physik > Lehrstuhl Professor Richter > Arbeitsgruppe Klaus Richter
Projekte
Gefördert von: Deutsche Forschungsgemeinschaft (DFG) (386873133)
Gefördert von: Deutsche Forschungsgemeinschaft (DFG) (466691047)
Gefördert von: Deutsche Forschungsgemeinschaft (DFG) (314695032)
Gefördert von: Deutsche Forschungsgemeinschaft (DFG) (443416183)
Identifikationsnummer
WertTyp
10.21468/SciPostPhysCodeb.25DOI
Verwandte URLs
URLURL Typ
https://scipost.org/SciPostPhysCodeb.25-r0.0Zusätzliches Material / Supplementary Material
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenZum Teil
URN der UB Regensburgurn:nbn:de:bvb:355-epub-586366
Dokumenten-ID58636

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