Theoretical study of insulating mechanism in multiorbital Hubbard models with a large spin-orbit coupling: Slater versus Mott scenario in Sr2 IrO4

Hiroshi Watanabe*, Tomonori Shirakawa, Seiji Yunoki

*この研究の対応する著者

研究成果: Article査読

42 被引用数 (Scopus)

抄録

To examine the insulating mechanism of 5d transition metal oxide Sr2IrO4, we study the ground state properties of a three-orbital Hubbard model with a large relativistic spin-orbit coupling on a square lattice. Using a variational Monte Carlo method, we find that the insulating state appearing in the ground state phase diagram for one hole per site varies from a weakly correlated to a strongly correlated antiferromagnetic (AF) state with increasing Coulomb interactions. This crossover is characterized by the different energy gain mechanisms of the AF insulating state, i.e., from an interaction-energy-driven Slater-type insulator to a band-energy-driven Mott-type insulator with increasing Coulomb interactions. Our calculations reveal that Sr2IrO4 is a "moderately correlated" AF insulator located in the intermediate coupling region between a Slater-type and a Mott-type insulator.

本文言語English
論文番号165115
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
89
16
DOI
出版ステータスPublished - 2014 4 14
外部発表はい

ASJC Scopus subject areas

  • 凝縮系物理学
  • 電子材料、光学材料、および磁性材料

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