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

Yuichi Otsuka, Masatoshi Imada

研究成果: Article

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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.

元の言語English
記事番号124707
ジャーナルjournal of the physical society of japan
75
発行部数12
DOI
出版物ステータスPublished - 2006 12 1
外部発表Yes

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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