期刊
PHYSICAL REVIEW B
卷 85, 期 17, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.174424
关键词
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资金
- National Key Project for Basic Research of China [2011CB922101, 2010CB923404]
- NSFC [91122035, 11174124, 10974082]
- Priority Academic Program Development of Jiangsu Higher Education Institutions
- DOE SciDAC [SE-FC02-06ER25793]
- DOE Computational Material Science Network (CMSN) [DE-SC0005468]
A comprehensive investigation of the electronic and magnetic properties of NaOsO3 has been made using 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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