Electronic structure and magnetic properties of NaOsO3
Electronic structure and magnetic properties of NaOsO3
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NaOsO3的电子结构和磁性能
DOI：
10.1103/physrevb.85.174424
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发表时间：
2012-05
期刊：
影响因子：
--
通讯作者：
Yongping Du, Xiangang Wan*, Li Sheng, Jinming Dong
中科院分区：
文献类型：
--
作者：
Yongping Du, Xiangang Wan*, Li Sheng, Jinming Dong
利用第一性原理计算对NaOsO3的电子和磁性进行了全面的研究，以了解库仑相互作用、自旋轨道耦合和磁序在其温度诱导和与磁相关的金属-绝缘体转变中的重要性。发现它在费米能附近的电子结构以o5d和o2p的强杂化态为主。尽管自旋轨道耦合强度很大，但对NaOsO3的电子和磁性能影响很小。另一方面，现场库仑斥力对带结构有显著影响，但仅靠合理的U不能打开带隙。它的磁性是流动的，磁构型对电子结构起着重要的决定作用。NaOsO3的基态为g型反铁磁体，U和磁性构型的共同作用导致了NaOsO3的绝缘行为。
A comprehensive investigation of the electronic and magnetic properties of NaOsO3 has been made using the first principle calculations, in order to understand the importance of Coulomb interaction, spin-orbit coupling and magnetic order in its temperature-induced and magnetic-related metal-insulator transition. It is found that its electronic structure near the Fermi energy is dominated by strongly hybridized Os 5d and O 2p states. Despite of the large strength of spin-orbit coupling, it has only small effect on the electronic and magnetic properties of NaOsO3. On the other hand, the on-site Coulomb repulsion affects the band structure significantly, but, a reasonable U alone cannot open a band gap. Its magnetism is itinerant, and the magnetic configuration plays an important role in determining the electronic structure. Its ground state is of a G-type antiferromagnet, and it is the combined effect of U and magnetic configuration that results in the insulating behavior of NaOsO3.
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影响因子：
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作者：
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通讯作者：
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影响因子：
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作者：
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作者：
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DOI：
--
发表时间：
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期刊：
--
影响因子：
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作者：
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通讯作者：
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