Ab Initio Construction of Symmetry-adapted k·p Hamiltonians for the Electronic Structure of Semiconductors

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dc.citation.issue8
dc.citation.rankM21
dc.citation.spage085121
dc.citation.volume102
dc.contributor.authorJocić, Milan
dc.contributor.authorVukmirović, Nenad
dc.date.accessioned2024-06-17T09:51:56Z
dc.date.available2024-06-17T09:51:56Z
dc.date.issued2020-08-26
dc.description.abstractWhile k·p Hamiltonians are frequently used for the description of electronic states in quantum nanostructures, a method is lacking to obtain them in their symmetrized form directly from ab initio band structure calculations of bulk material. We developed a method for obtaining the parameters and the symmetry-adapted form of the k·p Hamiltonian from the output of an ab initio band structure calculation. The method consists of (i) evaluation of momentum matrix elements between the wave functions obtained from band structure calculation; (ii) identification of the unitary transformation that transforms these wave functions to the symmetry-adapted basis; (iii) transformation of the k·p Hamiltonian to the symmetry-adapted basis. We illustrate the methodology by obtaining k·p Hamiltonians that describe the band structure of zinc-blende CdSe and then we use the Hamiltonians obtained to calculate the electronic states in CdSe quantum wells. Excellent agreement between density functional theory and k·p is obtained for the electronic structure, even for quite thin wells.
dc.identifier.doi10.1103/physrevb.102.085121
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.scopus2-s2.0-85092128670
dc.identifier.urihttps://pub.ipb.ac.rs/handle/123456789/109
dc.identifier.wos000558083800004
dc.language.isoen
dc.publisherAmerican Physical Society (APS)
dc.relation.ispartofPhysical Review B
dc.relation.ispartofabbrPhys. Rev. B
dc.rightsrestrictedAccess
dc.titleAb Initio Construction of Symmetry-adapted k·p Hamiltonians for the Electronic Structure of Semiconductors
dc.typeArticle
dc.type.versionpublishedVersion
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