## Abstract

The parameters of the Hamiltonian describing its single-electron part is constructed from eigenfunctions and eigenvalues obtained by the DFT methods using the formalism of Wannier functions. Using the density-functional method with fixed band occupancies, the magnitude of the Coulomb parameter and the total Hamiltonian that describes the interaction is calculated. The Coulomb matrix for the direct and exchange Coulomb interaction is calculated. A model that describes a system of noninteracting electrons into which a d electron localized at an impurity center is embedded, is shown. The metallic and insulating phases of V _{2}O _{3} are found to have the same structure of corundum type but with different lattice parameters. The spectral functions show that the main contribution to the peak at the top of the valence band comes from the Ni d states, though with a significant admixture of O p states.

Original language | English |
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Pages (from-to) | 682-710 |

Number of pages | 29 |

Journal | Physics of Metals and Metallography |

Volume | 112 |

Issue number | 7 |

DOIs | |

Publication status | Published - Dec 2011 |

Externally published | Yes |