Electronic structures of mixed ionic-electronic conductors SrCoOx

被引：5

作者：

Tapilin, Vladimir M. ^{[1
]}

Cholach, Alexander R. ^{[1
]}

Bulgakov, Nikolai N. ^{[1
]}

机构：

[1] Russian Acad Sci, Boreskov Inst Catalysis, Siberian Branch, Novosibirsk 630090, Russia

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2010年 / 71卷 / 11期

关键词：

Oxides; Electronic structure; Defects; PEROVSKITE-TYPE OXIDES; MAGNETIC-PROPERTIES; OXYGEN INTERCALATION; NEUTRON-DIFFRACTION; DEFECTS; PERMEATION; SEPARATION; MIGRATION; MEMBRANES;

D O I：

10.1016/j.jpcs.2010.08.008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Electronic structures of SrCoOx with x=3, 2.875 and 2.75 were calculated by DFT technique in SLDA approximation. Two kinds of oxygen vacancy ordering with energies of 0.22 and 0.01 eV lower in comparison with random vacancy distribution were revealed. The transition between these ordered vacancy systems with the activation energy 0.34 eV can be a step in the ionic conductivity mechanism. The calculated ion charges, magnetic moments and electron density of states were used to analyze chemical bonding in the crystals. All calculated compounds have metal electronic conductivity. (C) 2010 Elsevier Ltd. All rights reserved.

引用

页码：1581 / 1586

页数：6

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