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

[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.

[发布日期] 2006-12-01

[关键词] DENSITY-FUNCTIONAL THEORY;SPACE-TIME METHOD;ELECTRONIC-STRUCTURE;SELF-ENERGY;GREENS-FUNCTION;PSEUDOPOTENTIALS;APPROXIMATION;SEMICONDUCTORS;DISCONTINUITY;GROWTH