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

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 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.

Comments: 9 pages including 5 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

References in corpus (13)

• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Quasiparticle Self-Consistent GW Theory
• Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
• The Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency
• The GW space-time method for the self-energy of large systems
• All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method
• Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory
• Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation
• ScGaN Alloy Growth by Molecular Beam Epitaxy: Evidence for a Metastable Layered Hexagonal Phase
• Enhancements to the GW space-time method
• Dielectric anisotropy in the GW space-time method
• Role of semicore states in the electronic structure of group-III nitrides: An exact exchange study
• Local Self-Energy Approach For Electronic Structure Calculations

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