GW Calculations on post-transition-metal oxides

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GW Calculations on post-transition-metal oxides
Youngho Kang; Gijae Kang; Ho-Hyun Nahm; Seong-Ho Cho; Young Soo Park; Seungwu Han
Publication Date
PHYSICAL REVIEW B, v.89, no.16, pp.165130 -
In order to establish the reliable GW scheme that can be consistently applied to post-transition-metal oxides (post-TMOs), we carry out comprehensive GW calculations on electronic structures of ZnO, Ga2O3, In2O3, and SnO2, the four representative post-TMOs. Various levels of self-consistency (G0W0, GW0, and QPGW0) and different starting functionals (GGA, GGA + U, and hybrid functional) are tested and their influence on the resulting electronic structure is closely analyzed. It is found that the GW0 scheme with GGA + U as the initial functional turns out to give the best agreement with experiment, implying that describing the position of metal-d level precisely in the ground state plays a critical role for the accurate dielectric property and quasiparticle band gap. Nevertheless, the computation on ZnO still suffers from the shallow Zn-d level and we propose a modified approach (GW0+Ud) that additionally considers an effective Hubbard U term during GW0 iterations and thereby significantly improves the band gap. It is also shown that a GGA + U-based GW0(+Ud) scheme produces an accurate energy gap of crystalline InGaZnO4, implying that this can serve as a standard scheme that can be applied to general structures of post-TMOs. © 2014 American Physical Society.
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Center for Correlated Electron Systems(강상관계 물질 연구단) > Journal Papers (저널논문)
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