Real-space multiple-scattering Hubbard model calculations for d- and f-state materials

被引：0

作者：

Vorwerk, Christian ^{[1
]}

Jorissen, Kevin ^{[1
]}

Rehr, John ^{[1
]}

Ahmed, Towfiq ^{[2
]}

机构：

[1] Univ Washington, Dept Phys, Seattle, WA 98195 USA

[2] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

JOURNAL OF SYNCHROTRON RADIATION | 2015年 / 22卷

关键词：

X-ray absorption spectroscopy; multiple scattering; XANES; Hubbard model; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; 1ST-PRINCIPLES CALCULATIONS; SPECTRA; INSULATORS; OXIDES; CEO2;

D O I：

10.1107/S1600577515009698

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

Calculations are presented of the electronic structure and X-ray spectra of materials with correlated d- and f-electron states based on the Hubbard model, a real-space multiple-scattering formalism and a rotationally invariant local density approximation. Values of the Hubbard parameter are calculated ab initio using the constrained random-phase approximation. The combination of the real-space Green's function with Hubbard model corrections provides an efficient approach to describe localized correlated electron states in these systems, and their effect on core-level X-ray spectra. Results are presented for the projected density of states and X-ray absorption spectra for transition metal and lanthanide-oxides. Results are found to be in good agreement with experiment.

引用

页码：1042 / 1048

页数：7

共 29 条

[21] Local Electronic and Atomic Structure of Ce3+-Containing Fluoride/Oxide Determined by TEM-EELS and First-Principles Calculations [J].