TY - JOUR

T1 - First-principles computation of YVO3

T2 - Combining path-integral renormalization group with density-functional approach

AU - Otsuka, Yuichi

AU - Imada, Masatoshi

PY - 2006/12/1

Y1 - 2006/12/1

N2 - 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.

AB - 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.

KW - Charge gap

KW - Density-functional theory

KW - First-principles calculation

KW - Local-density- approximation

KW - Mott transition

KW - Orbital order

KW - Path-integral renormalization group

KW - Transition-metal oxide

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U2 - 10.1143/JPSJ.75.124707

DO - 10.1143/JPSJ.75.124707

M3 - Article

AN - SCOPUS:33847283055

VL - 75

JO - Journal of the Physical Society of Japan

JF - Journal of the Physical Society of Japan

SN - 0031-9015

IS - 12

M1 - 124707

ER -