Quantum-Chemical Modeling of the Electronic Structure and Chemical Bond of Sn0.875M0.125O2 (M = Cr, Mn, Co)

被引：0

作者：

Zainullina, V. M. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Solid State Chem, Ural Div, Ekaterinburg 620219, Russia

来源：

RUSSIAN JOURNAL OF INORGANIC CHEMISTRY | 2009年 / 54卷 / 01期

关键词：

SNO2; THIN-FILMS; DOPED SNO2; FERROMAGNETISM; LOCALIZATION; DENSITY; OXIDE;

D O I：

10.1134/S0036023609010173

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structure of the Sn0.875M0.125O2 compounds (M = Cr, Mn, Co) with a rutile structure and magnetic moments of the transition metal atoms in them were calculated by the ab initio spin-polarized linear muffin-tin orbital method. The electron density and electron localization function maps for these compounds were constructed. Based on these data, the effect of the composition of these phases on the electronic spectrum, chemical bond, and magnetic and transport properties were analyzed.

引用

页码：100 / 114

页数：15

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