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

Yoshiki Imai, Masatoshi Imada

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number094713
Journaljournal of the physical society of japan
Volume75
Issue number9
DOIs
Publication statusPublished - 2006 Sep 1
Externally publishedYes

Keywords

  • First-principles calculation
  • Local density approximation
  • Orbital degeneracy
  • Path-integral renormalization group
  • Spin-orbital coupled order
  • SrVO

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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