期刊
EPL
卷 101, 期 2, 页码 -出版社
EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY
DOI: 10.1209/0295-5075/101/27003
关键词
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资金
- National Science Foundation of China
- 973 program of China [2011CBA00108]
Motivated by the unveiled complexity of nonmagnetic insulating behavior in the pentavalent post-perovskite NaIrO3, we have studied its electronic structure and phase diagram in the plane of Coulomb repulsive interaction and spin-orbit coupling by using the newly developed local density approximation plus Gutzwiller method. Our theoretical study proposes that the metal- insulator transition can be generated by two different physical pictures: renormalized band insulator or Mott insulator regime. For the realistic material parameters in NaIrO3, Coulomb interaction U = 2.0 eV (J = U/4) and spin- orbit coupling strength eta = 0.33 eV, it tends to favor the renormalized band insulator picture as revealed by our study. Copyright (C) EPLA, 2013
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