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Title: All-electron GW quasiparticle band structures of group 14 nitride compounds

Abstract

We have investigated the group 14 nitrides (M{sub 3}N{sub 4}) in the spinel phase (γ-M{sub 3}N{sub 4} with M = C, Si, Ge, and Sn) and β phase (β-M{sub 3}N{sub 4} with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G{sub 0}W{sub 0} calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M{sub 3}N{sub 4} with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.

Authors:
;  [1]; ;  [2]
  1. Department of Physics and Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States)
  2. Institute for Theoretical Physics, ETH Zurich, 8093 Zurich (Switzerland)
Publication Date:
OSTI Identifier:
22419957
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRONS; NITRIDES; SPINELS

Citation Formats

Chu, Iek-Heng, Cheng, Hai-Ping, E-mail: cheng@qtp.ufl.edu, Kozhevnikov, Anton, and Schulthess, Thomas C. All-electron GW quasiparticle band structures of group 14 nitride compounds. United States: N. p., 2014. Web. doi:10.1063/1.4890325.
Chu, Iek-Heng, Cheng, Hai-Ping, E-mail: cheng@qtp.ufl.edu, Kozhevnikov, Anton, & Schulthess, Thomas C. All-electron GW quasiparticle band structures of group 14 nitride compounds. United States. doi:10.1063/1.4890325.
Chu, Iek-Heng, Cheng, Hai-Ping, E-mail: cheng@qtp.ufl.edu, Kozhevnikov, Anton, and Schulthess, Thomas C. Mon . "All-electron GW quasiparticle band structures of group 14 nitride compounds". United States. doi:10.1063/1.4890325.
@article{osti_22419957,
title = {All-electron GW quasiparticle band structures of group 14 nitride compounds},
author = {Chu, Iek-Heng and Cheng, Hai-Ping, E-mail: cheng@qtp.ufl.edu and Kozhevnikov, Anton and Schulthess, Thomas C.},
abstractNote = {We have investigated the group 14 nitrides (M{sub 3}N{sub 4}) in the spinel phase (γ-M{sub 3}N{sub 4} with M = C, Si, Ge, and Sn) and β phase (β-M{sub 3}N{sub 4} with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G{sub 0}W{sub 0} calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M{sub 3}N{sub 4} with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.},
doi = {10.1063/1.4890325},
journal = {Journal of Chemical Physics},
number = 4,
volume = 141,
place = {United States},
year = {Mon Jul 28 00:00:00 EDT 2014},
month = {Mon Jul 28 00:00:00 EDT 2014}
}