Interpretation of the Co K-edge EXAFS in LaCoO3 using molecular dynamics simulations

被引：14

作者：

Kuzmin, A. ^{[1
]}

Efimov, V. ^{[2
]}

Efimova, E. ^{[2
]}

Sikolenko, V. ^{[3
,4
]}

Pascarelli, S. ^{[5
]}

Troyanchuk, I. O. ^{[6
]}

机构：

[1] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia

[2] Joint Inst Nucl Res, RU-141980 Dubna, Russia

[3] Swiss Fed Inst Technol, Neutron Scattering Lab, CH-5232 Villigen, Switzerland

[4] Paul Scherrer Inst, CH-5232 Villigen, Switzerland

[5] European Synchrotron Radiat Facil, F-38043 Grenoble, France

[6] Sci Pract Mat Res Ctr NAS Belarus, BY-220072 Minsk, BELARUS

来源：

SOLID STATE IONICS | 2011年 / 188卷 / 01期

关键词：

LaCoO3; EXAFS; Co K-edgep; Molecular dynamics; Thermal disorder; X-RAY-ABSORPTION; NEUTRON-DIFFRACTION; METAL TRANSITION; SPIN; CONDUCTIVITY; ELECTROLYTE; OXIDES; XAFS;

D O I：

10.1016/j.ssi.2010.09.036

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Temperature dependent (180-400 K) Co K-edge EXAFS spectra from perovskite-type rhombohedral (R 3c) LaCoO3 have been successfully interpreted using a combination of classical NVT molecular dynamics (MD) and ab initio multiple-scattering (MS) theory. The method allowed us to account entirely for thermal disorder and to interpret reliably the contribution from the coordination shells beyond the first one into the total EXAFS spectrum taking into account many-body effects. The best agreement between experimental and configuration-averaged EXAFS spectra was obtained for pure ionic La3+ and partially ionic Co1.35+ and O1.45- charges indicating the mixed ionic-covalent character of the Co-O bonds. (C) 2010 Elsevier B.V. All rights reserved,

引用

页码：21 / 24

页数：4

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