DFT2kp: Effective kp models from ab-initio data

URN to cite this document:: urn:nbn:de:bvb:355-epub-586366
DOI to cite this document:: 10.5283/epub.58636

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

; Ferreira, Gerson J.

License: Creative Commons Attribution 4.0
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Date of publication of this fulltext: 16 Jul 2024 05:52

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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 ...