Exact-exchange based quasiparticle energy calculations for the band gap, effective masses and deformation potentials of ScN

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dc.creatorQteish, Abdallah
dc.creatorRinke, Patrick
dc.creatorScheffler, Matthias
dc.creatorNeugebauer, Joerg
dc.date2006-11-16
dc.date.accessioned2026-07-07T07:43:48Z
dc.date.available2026-07-07T07:43:48Z
dc.descriptionThe band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculations using exact-exchange Kohn-Sham density functional theory one-particle wavefunctions and energies as input. Our quasiparticle gaps support recent experimental observations that ScN has a much lower indirect band gap than previously thought. The results are analyzed in terms of the influence of different approximations for exchange and correlation taken in the computational approach on the electronic structure of ScN.
dc.descriptionComments: 9 pages including 5 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html
dc.identifierhttps://arxiv.org/abs/cond-mat/0611435
dc.identifierhttp://arxiv.org/abs/cond-mat/0611435
dc.identifierPhys. Rev. B 74, 245208 (2006)
dc.identifierdoi:10.1103/PhysRevB.74.245208
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/122971
dc.subjectMaterials Science
dc.titleExact-exchange based quasiparticle energy calculations for the band gap, effective masses and deformation potentials of ScN
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