Electronic structure, magnetic ordering, and formation pathway of the transition metal oxide hydride LaSrCoO3H0.7
Electronic structure, magnetic ordering, and formation pathway of the transition metal oxide hydride LaSrCoO3H0.7
复制标题
DOI：
10.1021/ja042683e
复制
发表时间：
2005-04-27
影响因子：
15
通讯作者：
Rosseinsky, MJ
中科院分区：
文献类型：
--
作者：
Bridges, CA;Darling, GR;Rosseinsky, MJ
利用全势DFT带结构计算理论研究了氢化物阴离子对过渡金属氧化物氢化物LaSrCoO3H0.7电子性质的控制作用，并通过三维磁有序的Neel温度测定实验研究了氢化物阴离子对过渡金属氧化物氢化物LaSrCoO3H0.7电子性质的控制作用。氢化物形成的x射线原位衍射研究揭示了氢进入固体的机制，揭示了观察到的氢化物顺序的微观生长与衍射剖面的各向异性展宽之间的关系，以及一系列中间成分的存在。
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.