LDA plus DMFT approach to core-level spectroscopy: Application to 3d transition metal compounds

被引：41

作者：

Hariki, Atsushi ^{[1
]}

Uozumi, Takayuki ^{[2
]}

Kunes, Jan ^{[1
]}

机构：

[1] TU Wien, Inst Solid State Phys, A-1040 Vienna, Austria

[2] Osaka Prefecture Univ, Grad Sch Engn, Dept Math Sci, Naka Ku, 1-1 Gakuen Cho, Sakai, Osaka 5998531, Japan

来源：

PHYSICAL REVIEW B | 2017年 / 96卷 / 04期

基金：

欧洲研究理事会;

关键词：

X-RAY PHOTOEMISSION; ELECTRONIC-STRUCTURE; PHOTOELECTRON-SPECTRA; FIELD; COO; MN; ABSORPTION; MOMENT; V2O3; NIO;

D O I：

10.1103/PhysRevB.96.045111

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a computational study of 2p core-level x-ray photoemission spectra of transition metal monoxides MO (M = Ni, Co, Mn) and sesquioxides M2O3 (M = V, Cr, Fe) using a theoretical framework based on the local-density approximation + dynamical mean-field theory. We find a very good description of the fine spectral features, which is a considerable improvement over the conventional cluster model. We analyze the role of nonlocal screening and its relationship to long-range magnetic order and lattice geometry. Our results reveal the potential of the present method for the analysis and interpretation of modern high-energy-resolution experiments.

引用

页数：9

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