First-principles computation of YVO3: Combining path-integral renormalization group with density-functional approach

Yuichi Otsuka*, Masatoshi Imada

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)


We investigate the electronic structure of the transition-metal oxide YVO3 by a hybrid first-principles scheme. The density-functional theory with the local-density-approximation by using the local muffin-tin orbital basis is applied to derive the whole band structure. The electron degrees of freedom far from the Fermi level are eliminated by a downfolding procedure leaving only the V 3d t2g Wannier band as the low-energy degrees of freedom, for which a low-energy effective model is constructed. This low-energy effective Hamiltonian is solved exactly by the path-integral renormalization group method. It is shown that the ground state has the G-type spin and the C-type orbital ordering in agreement with experimental indications. The indirect charge gap is estimated to be around 0.7 eV, which prominently improves the previous estimates by other conventional methods.

Original languageEnglish
Article number124707
Journaljournal of the physical society of japan
Issue number12
Publication statusPublished - 2006 Dec
Externally publishedYes


  • Charge gap
  • Density-functional theory
  • First-principles calculation
  • Local-density- approximation
  • Mott transition
  • Orbital order
  • Path-integral renormalization group
  • Transition-metal oxide

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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