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The European Physical Journal Special Topics

, Volume 226, Issue 11, pp 2477–2498 | Cite as

A self-consistent, relativistic implementation of the LSDA+DMFT method

  • J. Minár
  • H. Ebert
  • L. Chioncel
Open Access
Review
Part of the following topical collections:
  1. Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials

Abstract

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 Fe x Ni1−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.

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Open Access This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Authors and Affiliations

  1. 1.New Technologies-Research Center, University of West BohemiaPilsenCzech Republic
  2. 2.Department Chemie, Physikalische Chemie, Universität MünchenMünchenGermany
  3. 3.Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of AugsburgAugsburgGermany
  4. 4.Augsburg Center for Innovative Technologies, University of AugsburgAugsburgGermany

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