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

被引：100
作者：
Qteish, Abdallah [1 ]
Rinke, Patrick
Scheffler, Matthias
Neugebauer, Joerg
机构：
[1] Yarmouk Univ, Dept Phys, Irbid 21163, Jordan
[2] Fritz Haber Inst Max Planck Gesellsch, D-14195 Berlin, Germany
[3] MPI Eisenforsch, D-40237 Dusseldorf, Germany
来源：
PHYSICAL REVIEW B | 2006年 / 74卷 / 24期
关键词：
D O I：
10.1103/PhysRevB.74.245208
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G(0)W(0)-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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