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

作者：Chu Iek Heng; Kozhevnikov Anton; Schulthess Thomas C; Cheng Hai Ping^*

来源：Journal of Chemical Physics, 2014, 141(4): 044709.

DOI：10.1063/1.4890325

We have investigated the group 14 nitrides (M3N4) in the spinel phase (gamma-M3N4 with M = C, Si, Ge, and Sn) and beta phase (beta-M3N4 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(0)W(0) calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Gamma point have been found for spinel-type nitrides gamma-M3N4 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 opto-electronic applications because of their direct and tunable band gaps.

• 出版日期2014-7-28