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首页> 外文期刊>Physica status solidi, B. Basic research >Theoretical studies of electronic and magnetic properties of Mn-site-doped perovskites LaMn1-xNixO3
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Theoretical studies of electronic and magnetic properties of Mn-site-doped perovskites LaMn1-xNixO3

机译：锰现场掺杂钙钛矿LaMn1-xNixO3的电磁性质的理论研究

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摘要

The electronic and magnetic properties of the Mn-site-doped perovskite oxides, LaMn1-xNixO3 (x = 0.0, 0.25, 0.5, 0.75, 1.0) are studied theoretically by using the tight-binding linear-muffin-tin orbital (TB-LMTO) method. Metallic bands have been found for compounds with intermediate doping levels as well as for. the two end members LaMnO3 and LaNiO3. Compounds with the doping level 0.25 less than or equal to x less than or equal to 0.5 have ferromagnetic ground states; for the 0.75 doped compound, ferrimagnetic phase is obtained, although the ground state of LaMnO3 and LaNiO3 is the antiferromagnetic and paramagnetic phase, respectively. There is no distinct charge redistribution found on the Mn and Ni ions in the doped compounds, compared with that in the two end members. The total magnetic moments for the compounds decrease with x increasing from 0.3 to 1.0, which is in good agreement with experimental results. The reasons of the decrease of total moments with x are analyzed in the present work. [References: 23]
机译：通过使用紧密结合的线性松饼-锡轨道（TB-LMTO）从理论上研究了Mn掺杂的钙钛矿氧化物LaMn1-xNixO3（x = 0.0、0.25、0.5、0.75、1.0）的电子和磁性） 方法。已经发现具有中等掺杂水平的化合物的金属带。两个末端成员为LaMnO3和LaNiO3。掺杂水平0.25小于或等于x小于或等于0.5的化合物具有铁磁基态;对于0.75掺杂的化合物，尽管LaMnO3和LaNiO3的基态分别是反铁磁性相和顺磁性相，但仍获得亚铁磁性相。与两个末端成员相比，在掺杂化合物中的Mn和Ni离子上没有发现明显的电荷再分布。化合物的总磁矩随着x从0.3到1.0的增加而减小，这与实验结果非常吻合。在本工作中分析了总力矩随x减小的原因。 [参考：23]

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