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.
|Journal||Physics of Metals and Metallography|
|Publication status||Published - 2005|