High-resolution x-ray absorption spectroscopy of BaTiO3: Experiment and first-principles calculations

被引：28

作者：

Chasse, A. ^{[1
]}

Borek, St. ^{[1
]}

Schindler, K. -M. ^{[1
]}

Trautmann, M. ^{[1
]}

Huth, M. ^{[1
]}

Steudel, F. ^{[1
]}

Makhova, L. ^{[2
]}

Graefe, J. ^{[2
]}

Denecke, R. ^{[2
]}

机构：

[1] Univ Halle Wittenberg, Inst Phys, DE-06099 Halle, Germany

[2] Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, DE-04103 Leipzig, Germany

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 19期

关键词：

ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; BAND-STRUCTURE; EDGE STRUCTURE; K-EDGES; CORE; 3D; PEROVSKITES; FORMALISM;

D O I：

10.1103/PhysRevB.84.195135

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

High resolution x-ray absorption spectroscopy (XAS) affords new insight into the microscopic properties of perovskite transition metal oxides. Interpretation of XAS spectra in transition metal oxides requires theoretical tools capable of describing relativistic and many-body effects. In this work, full relativistic (SPR-KKR) and multiplet calculations (CTM4XAS) are carried out and compared to experimental multiedge XAS spectra of BaTiO3 single crystals. The impact of relativistic and many-body effects on the calculated density of states and x-ray absorption near edge structure spectra are individually considered.

引用

页数：8

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