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

Minar, J.; Ebert, H. und Chioncel, L. (2017): A self-consistent, relativistic implementation of the LSDA plus DMFT method. In: European Physical Journal-Special Topics, Bd. 226, Nr. 11: S. 2477-2498

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.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Chemie und Pharmazie > Department Chemie
• Themengebiete: 500 Naturwissenschaften und Mathematik > 540 Chemie
• ISSN: 1951-6355
• Sprache: Englisch