X-ray spectroscopy of the rare-earth nickelate LuNiO3: LDA+FDMFT study

被引：18

作者：

Winder, Mathias ^{[1
]}

Hariki, Atsushi ^{[1
,2
]}

Kunes, Jan ^{[1
,3
]}

机构：

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

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

[3] Czech Acad Sci, Inst Phys, Na Slovance 2, Prague 18221 2, Czech Republic

来源：

PHYSICAL REVIEW B | 2020年 / 102卷 / 08期

基金：

欧洲研究理事会;

关键词：

TRANSITION-METAL COMPOUNDS; ELECTRONIC-STRUCTURE; RNIO3; R; CHARGE DISPROPORTIONATION; TEMPERATURE; PEROVSKITES; SPECTRA; ABSORPTION; DEPENDENCE; EVOLUTION;

D O I：

10.1103/PhysRevB.102.085155

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a computational study of resonant inelastic x-ray scattering (RIXS) and x-ray absorption in a representative rare-earth nickelate LuNiO3. We study the changes in the spectra across the metal-insulator/site-disproportionation transition. In particular, we address the question of site selectivity of the two methods in the disproportionated insulating phase and the signature of metal-insulator transition in the fluorescencelike feature of the RIXS spectra. To this end we use the local-density approximation + dynamical mean-field theory approach combined with the configuration integration method to compute the core-level spectra.

引用

页数：6

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