Electronic structure, magnetic ordering, and formation pathway of the transition metal oxide hydride LaSrCoO3H0.7

被引：45

作者：

Bridges, CA ^{[1
]}

Darling, GR ^{[1
]}

Hayward, MA ^{[1
]}

Rosseinsky, MJ ^{[1
]}

机构：

[1] Univ Liverpool, Dept Chem, Liverpool L69 7ZD, Merseyside, England

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 127卷 / 16期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1021/ja042683e

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The role of the hydride anion in controlling the electronic properties of the transition metal oxide hydride LaSrCoO3H0.7 is investigated theoretically by full potential DFT band structure calculation and experimentally by determination of the Neel temperature for three-dimensional magnetic ordering. The mechanism by which hydrogen is introduced into the solid is addressed by in situ X-ray diffraction studies of the formation of the oxide hydride, which reveal both a relationship between the microscopic growth of the observed oxide hydride order and the anisotropic broadening of the diffraction profile, and the existence of a range of intermediate compositions.

引用

页码：5996 / 6011

页数：16

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