| Veröffentlichte Version Download ( PDF | 3MB) | Lizenz: Creative Commons Namensnennung 4.0 International |
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.
Alternative Links zum Volltext
Beteiligte Einrichtungen
Verknüpfung von Datensätzen
Details
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | SciPost Physics Codebases | ||||
| Verlag: | SciPost Foundation | ||||
|---|---|---|---|---|---|
| Nummer des Zeitschriftenheftes oder des Kapitels: | 25 | ||||
| Datum | 5 Februar 2024 | ||||
| Institutionen | Physik > 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 |
| ||||
| Verwandte URLs |
| ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Zum Teil | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-586366 | ||||
| Dokumenten-ID | 58636 |
Downloadstatistik
Downloadstatistik