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

Qteish, A., Rinke, P., Scheffler, M., & Neugebauer, J. (2006). Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN. Physical Review B, 74(24): 245208. doi:10.1103/PhysRevB.74.245208.

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arXiv:cond-mat/0611435v1 [cond-mat.mtrl-sci]
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Qteish, Abdallah, Author
Rinke, Patrick1, Author           
Scheffler, Matthias1, Author           
Neugebauer, Jörg, Author
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 Abstract: The 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 wave functions 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.

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Language(s): eng - English
 Dates: 2006-12-13
 Publication Status: Issued
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 290890
DOI: 10.1103/PhysRevB.74.245208
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 74 (24) Sequence Number: 245208 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008