Physics – Condensed Matter – Materials Science
Scientific paper
2006-11-16
Phys. Rev. B 74, 245208 (2006)
Physics
Condensed Matter
Materials Science
Comments: 9 pages including 5 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html
Scientific paper
10.1103/PhysRevB.74.245208
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 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.
Neugebauer Joerg
Qteish Abdallah
Rinke Patrick
Scheffler Matthias
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