V. I. Anisimov

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method

The generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators. The LDA+U method is based on the model hamiltonian approach and allows to take into account the non-sphericity of the Coulomb and exchange interactions. parameters. Orbital-dependent LDA+U potential gives correct orbital polarization and corresponding Jahn-Teller distortion. To calculate the spectra of the strongly correlated systems the impurity Anderson model should be solved with a many-electron trial wave function. All parameters of the many-electron hamiltonian are taken from LDA+U calculations. The method was applied to NiO and has shown good agreement with experimental photoemission spectra and with the oxygen Kα X-ray emission spectrum.

CRO2 : A SELF-DOPED DOUBLE EXCHANGE FERROMAGNET

With the help of band structure calculations

Orbital-Assisted Metal-Insulator Transition in VO2

(\mathrm{LSDA}+U)

Orbital ordering, Jahn-Teller distortion, and anomalous x-ray scattering in manganates

a clear picture of the physics behind the metallic ferromagnetic properties of

Charge and Orbital Order in Fe3O4

{\mathrm{CrO}}_{2}

Mott-Hubbard Metal-Insulator Transition in ParamagneticV2O3: AnLDA+DMFT(QMC)Study

is revealed. It is concluded that

Magnetic state and electronic structure of the δ and α phases of metallic Pu and its compounds

{\mathrm{CrO}}_{2}

Calculation of magneto-optical properties for 4f systems: LSDA + Hubbard U results

is a negative charge transfer gap material which leads to self-doping and explains why it is a metal in spite of the large Coulomb interactions. We find that there exist in

Mutual Experimental and Theoretical Validation of Bulk Photoemission Spectra of Sr1 xCaxVO3

{\mathrm{CrO}}_{2}

Prominent quasiparticle peak in the photoemission spectrum of the metallic phase of V2O3.

both localized and itinerant