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Ab-initio calculations of electronic structure and material properties

The electronic structure of complex materials with unusual properties is studied with ab-initio methods based on the density-functional theory (DFT). The calculations of the electronic structure are used to predict new materials with application potential. We have developed means that allow us to take into account various forms of disorder, relativistic effects as well as correlation-induced dynamical fluctuations. The effects of strong electron correlations are described in the framework typically referred to as DFT+DMFT that builds on material-specific Hubbard models which are solved by the dynamical-mean-field theory (DMFT). We study alloys, surfaces, individual atoms adsorbed on surfaces, as well as various interfaces, interlayers and multilayers. We concentrate on magnetic materials and on compounds containing heavy elements from the lower parts of the periodic table. Besides the standard ways of representing the electron wave functions (TB-LMTO, FP-LAPW), a real-space ab-initio code based on finite-elements method and pseudopotentials is being developed. It will be applicable to nonperiodic structures even in the case of broken charge neutrality.
People involved (alphabetically): drchalatfzu [dot] cz (Václav Drchal), kolorencatfzu [dot] cz (Jindřich Kolorenč), kudrnovatfzu [dot] cz (Josef Kudrnovský), macaatfzu [dot] cz (František Máca), alexander_shickatyahoo [dot] com (Alexander Shick), vackaratfzu [dot] cz ( Jiří Vackář)
Representative publication(s):
J. Kudrnovský, V. Drchal, and I. Turek: Exchange and spin-orbit induced phenomena in diluted (Ga,Mn)As from first principles, Phys.Rev. B 94 (2016) 054428.
J. Kolorenč, A. B. Shick, and A. I. Lichtenstein, Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory, Phys. Rev. B 92, 085125 (2015).