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

First-Principles Computation of YVO3: Combining Path-Integral Renormalization Group with Density-Functional Approach

First-Principles Computation of YVO₃: Combining Path-Integral Renormalization Group with Density-Functional Approach