Ground-state properties and optical conductivity of the transition metal oxide Sr2VO4

Yoshiki Imai*, Masatoshi Imada

*この研究の対応する著者

研究成果: Article査読

29 被引用数 (Scopus)

抄録

Combining first-principles calculations with a technique for many-body problems, we investigate the properties of the transition metal oxide Sr 2VO4 from the microscopic point of view. By using the local density approximation (LDA), the high-energy band structure is obtained, while screened Coulomb interactions are derived from the constrained LDA and the GW method. The renormalization of the kinetic energy is determined from the GW method. By these downfolding procedures, an effective Hamiltonian at low energies is derived. Applying the path integral renormalization group method to this Hamiltonian, we obtain ground-state properties such as the magnetic and orbital orders. Obtained results are consistent with available experimental data. We find that Sr2VO4 is close to the metal-insulator transition. Furthermore, because of the coexistence and competition of ferromagnetic and antiferromgnetic exchange interactions in this system, an antiferromagnetic and orbital-ordered state with a nontrivial and large unit cell structure is predicted in the ground state. The calculated optical conductivity shows characteristic shoulder structure in agreement with the experimental results. This suggests an orbital selective reduction of the Mott gap.

本文言語English
論文番号094713
ジャーナルjournal of the physical society of japan
75
9
DOI
出版ステータスPublished - 2006 9月
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)

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