Full orbital scheme for computation of properties of materials with strongly correlated electrons

I. A. Nekrasov, V. I. Anisimov, D. E. Kondakov, A. V. Kozhevnikov, Z. V. Pchelkina, G. Keller, I. V. Leonov, D. Vollhardt, A. Sekiyama, S. Suga

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1 Citation (Scopus)

Abstract

We propose a method in which the Wannier functions (WFs) are calculated explicitly and the ab initio full-orbital Hamiltonian is projected onto the WF subspace defined for the partially filled bands of interest. The (Wannier-basis) Hamiltonian calculated in this way together with the Coulomb-interaction term between Wannier orbitals could be used as ab initio setup of the correlation problem which can then be solved within the Dynamical Mean-Field Theory (DMFT) in the framework of the LDA (Local Density Approximation) + DMFT computational scheme. The DMFT results can be used for the calculation of the full-orbital inter-acting Green's function. This Green's function contains spectral, magnetic and electronic properties of the system. Results obtained with this method for SrVO3 are reported and compared with new bulk-sensitive photoemission spectra.

Original languageEnglish
Pages (from-to)S90-S92
JournalPhysics of Metals and Metallography
Volume99
Issue numberSUPPL.1
Publication statusPublished - 2005
Externally publishedYes

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