Model GW study of the late transition metal monoxides

doi:10.1063/1.4758986

CORC > 北京大学 > 信息科学技术学院

	Model GW study of the late transition metal monoxides
	Ye, Lin-Hui ; Asahi, Ryoji ; Peng, Lian-Mao ; Freeman, Arthur J.
刊名	journal of chemical physics
	2012
关键词	cobalt compounds dielectric function electron energy loss spectra electronic density of states energy gap exchange interactions (electron) iron compounds long-range order magnetic moments manganese compounds nickel compounds permittivity photoelectron spectra quasiparticles ELECTRONIC-STRUCTURE OPTICAL-PROPERTIES MAGNETIC-STRUCTURES MOTT INSULATORS ENERGY-BANDS COO MNO NIO SEMICONDUCTORS OXIDES
DOI	10.1063/1.4758986
英文摘要	The model GW method [F. Gygi and A. Baldereschi, Phys. Rev. Lett. 62, 2160 (1989)] is an efficient simplification to the standard GW approximation which uses model dielectric function to describe the long range Coulomb interactions in semiconductors. In this work, the model GW method is used to calculate the quasiparticle band structures of MnO, FeO, CoO, and NiO. All four late transition metal monoxides are predicted to be insulators. The band gaps, magnetic moments, and quasiparticle spectra are in good agreement with the experiments, except for the satellite structures which are missing in the density of states because the model GW self-energy is static. The high accuracy of model GW is due to the usage of the accurate dielectric constants in the construction of the model dielectric functions which ensures the correct asymptotic behavior of the long range Coulomb interactions. Besides, we find that the transition metal 4s states are irrelevant to the formation of the band gaps, which supports the local approaches and the experimental interpretations of the band gaps by photoemission and electron energy loss spectroscopy, while contradicts the recent calculations by hybrid functionals, exact exchange, and one shot GW approximations. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4758986]; Physics, Atomic, Molecular & Chemical; SCI(E); EI; PubMed; 3; ARTICLE; 15; 154110; 137
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/151825]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Ye, Lin-Hui,Asahi, Ryoji,Peng, Lian-Mao,et al. Model GW study of the late transition metal monoxides[J]. journal of chemical physics,2012.
APA	Ye, Lin-Hui,Asahi, Ryoji,Peng, Lian-Mao,&Freeman, Arthur J..(2012).Model GW study of the late transition metal monoxides.journal of chemical physics.
MLA	Ye, Lin-Hui,et al."Model GW study of the late transition metal monoxides".journal of chemical physics (2012).