Electronic and magnetic properties of the perovskite oxides: LaMn 1 − x Co x O 3
Electronic and magnetic properties of the perovskite oxides: LaMn 1 − x Co x O 3
复制标题
DOI：
10.1103/physrevb.59.7051
复制
发表时间：
1999-03
影响因子：
3.7
通讯作者：
Zhongqin Yang;L. Ye;Xide Xie
中科院分区：
文献类型：
--
作者：
Zhongqin Yang;L. Ye;Xide Xie
The electronic structures of the doped perovskite oxides, ${\mathrm{LaMn}}_{1\ensuremath{-}x}{\mathrm{Co}}_{x}{\mathrm{O}}_{3} (x=0.0,$ 0.25, 0.5, 0.75, 1.0), are studied using density-functional methods. In the 0.25- and 0.75-doped system, metallic property is found, while for the 0.5-doped compound with both orthorhombic and rhombohedral structure, the rare half-metallic nature is obtained. The density of states of lower Co-doped compound has the similar features with the valence-band spectra obtained by experiment. The Co ions in the doped system have nonzero-magnetic moments; they do not lie in low-spin states, as in ${\mathrm{LaCoO}}_{3}.$ The total moments of the doped compounds are decreasing with the concentration of Co dopant varying from 0.25 to 1.0, which is due to the decrease of Mn/Co ratio and the local moments of both Mn and Co ions in the doped compounds. The structural optimization has been done in detail for the doped compound at $x=0.5.$ It is found that the orthorhombic structure with interlacing doping type is the most stable structure.
The electronic structures of the doped perovskite oxides, ${\mathrm{LaMn}}_{1\ensuremath{-}x}{\mathrm{Co}}_{x}{\mathrm{O}}_{3} (x=0.0,$ 0.25, 0.5, 0.75, 1.0), are studied using density-functional methods. In the 0.25- and 0.75-doped system, metallic property is found, while for the 0.5-doped compound with both orthorhombic and rhombohedral structure, the rare half-metallic nature is obtained. The density of states of lower Co-doped compound has the similar features with the valence-band spectra obtained by experiment. The Co ions in the doped system have nonzero-magnetic moments; they do not lie in low-spin states, as in ${\mathrm{LaCoO}}_{3}.$ The total moments of the doped compounds are decreasing with the concentration of Co dopant varying from 0.25 to 1.0, which is due to the decrease of Mn/Co ratio and the local moments of both Mn and Co ions in the doped compounds. The structural optimization has been done in detail for the doped compound at $x=0.5.$ It is found that the orthorhombic structure with interlacing doping type is the most stable structure.