A self-consistent, relativistic implementation of the LSDA+DMFT method
1 New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 3 06 14 Pilsen, Czech Republic
2 Department Chemie, Physikalische Chemie, Universität München, Butenandtstrasse 5-13, 81377 München, Germany
3 Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135 Augsburg, Germany
4 Augsburg Center for Innovative Technologies, University of Augsburg, 86135 Augsburg, Germany
a e-mail: email@example.com
Received: 10 February 2017
Revised: 27 March 2017
Published online: 10 July 2017
In this review we report on developments and various applications of the combined Density Functional and Dynamical Mean-Field Theory, the so-called LSDA + DMFT method, as implemented within the fully relativistic KKR (Korringa-Kohn-Rostoker) band structure method. The KKR uses a description of the electronic structure in terms of the single-particle Green function, which allows to study correlation effects in ordered and disordered systems independently of its dimensionality (bulk, surfaces and nano-structures). We present self-consistent LSDA+DMFT results for the ground state and spectroscopic properties of transition metal elements and their compounds. In particular we discuss the spin-orbit induced orbital magnetic moments for FexNi1−x disordered alloys, the magnetic Compton profiles of fcc Ni and the angle-resolved photoemission spectroscopy (ARPES) spectra for gallium manganese arsenide dilute magnetic semiconductors. For the (GaMn)As system a direct comparison with the experimental ARPES spectra demonstrates the importance of matrix element effects, the presence of the semi-infinite surface and the inclusion of layer-dependent self-energies.
© The Author(s) 2017
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