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A–B-Intersite-Dependent Magnetic Order and Electronic Structure of LaMn3Ni2Mn2O12: A First-Principles Study
The Journal of Physical Chemistry C ( IF 3.7 ) Pub Date : 2018-01-19 00:00:00 , DOI: 10.1021/acs.jpcc.7b10591
Min Liu 1, 2 , Cui-E Hu 3 , Cai Cheng 1, 2 , Xiangrong Chen 1
Affiliation  

LaMn3Ni2Mn2O12, a recently synthesized A- and B-site-ordered quadruple perovskite, was shown to display nontrivial orthogonal spin ordering at the B and B′ sites, which was the first example of orthogonal spin ordering in a quadruple perovskite to be reported in an experiment. To understand this novel spin order, we performed comprehensive first-principles calculations to investigate the magnetic properties and electronic structure of LaMn3Ni2Mn2O12. The B-site-ordered quadruple perovskite La2NiMnO6 and A-site-ordered quadruple perovskite LaMn3Al4O12 were also investigated. Our calculations showed that both LaMn3Al4O12 and LaMn3Ni2Mn2O12 had collinear G-type AFM orders in the A′-site-Mn3+ spins. For La2NiMnO6, the B-site Ni2+ and B′-site Mn4+ presented a collinear FM order. However, the Ni2+ and Mn4+ sites in LaMn3Ni2Mn2O12 showed a 90° canted spin alignment, leading to a noncollinear FM spin order, which was consistent with experimental observations. Our calculated magnetic interactions further demonstrated that the A′-site-Mn3+ spins played a crucial role in determining the novel spin structure of the B and B′ sites.

中文翻译:

LaMn 3 Ni 2 Mn 2 O 12的A–B场依赖性磁阶和电子结构:第一性原理研究

LaMn 3 Ni 2 Mn 2 O 12是最近合成的A和B位置有序的四钙钛矿,显示出在B和B'位具有非平凡的正交自旋有序,这是在A中正交旋转有序的第一个例子。实验中要报告四倍钙钛矿。为了理解这种新颖的自旋顺序,我们进行了全面的第一性原理计算,以研究LaMn 3 Ni 2 Mn 2 O 12的磁性和电子结构。B位点序四方钙钛矿La 2 NiMnO 6和A位点序四方钙钛矿LaMn 3 Al还研究了4 O 12。我们的计算表明,LaMn 3 Al 4 O 12和LaMn 3 Ni 2 Mn 2 O 12在A'-位Mn 3+自旋中都具有共线的G型AFM级。对于La 2 NiMnO 6,B位Ni 2+和B′位Mn 4+呈共线FM阶。但是,LaMn 3 Ni 2 Mn 2 O 12中的Ni 2+和Mn 4+位点显示出90°倾斜的自旋对准,从而导致非共线FM自旋顺序,这与实验观察结果一致。我们计算出的磁相互作用进一步表明,A'-位-Mn 3+自旋在确定B和B'位的新型自旋结构中起着至关重要的作用。
更新日期:2018-01-19
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