### Abstract

We investigate the electronic structure of the transition-metal oxide YVO_{3} 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 t_{2g} 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 language | English |
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Article number | 124707 |

Journal | Journal of the Physical Society of Japan |

Volume | 75 |

Issue number | 12 |

DOIs | |

Publication status | Published - 2006 Dec 1 |

Externally published | Yes |

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### Keywords

- 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)