标题： 钠锇氧化物的电子结构和磁性 properties of NaOsO$_{3}$ 显示英文标题

标题： Electronic structure and magnetic properties of NaOsO$_{3}$

摘要： 对NaOsO3的电子和磁性性质进行了全面的研究，使用第一性原理计算，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磁相关的金属-绝缘体转变中的重要性。 发现其费米能级附近的电子结构主要由强杂化的Os 5d和O 2p态主导。 尽管自旋-轨道耦合的强度很大，但它对NaOsO3的电子和磁性性质只有很小的影响。 另一方面，局域库仑排斥显著影响带结构，但单独合理的U值无法打开带隙。 其磁性是巡游的，磁构型在确定电子结构中起着重要作用。 其基态为G型反铁磁态，U值和磁构型的共同作用导致了NaOsO3的绝缘行为。 显示英文摘要

摘要： 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.