Title: Self-konsistentná, relativistická implementácia LSDA+DMFT metódy
A self-consistent, relativistic implementation of the LSDA plus DMFT method
Authors: Minár, Jan
Ebert, Hubert
Chioncel, Liviu
Citation: MINÁR, J., EBERT, H., CHIONCEL, L. A self-consistent, relativistic implementation of the LSDA plus DMFT method. European Physical Journal-Special Topics, 2017, roč. 226, č. 11, s. 2477-2498. ISSN 1951-6355.
Issue Date: 2017
Publisher: EDP Sciences
Document type: článek
URI: http://hdl.handle.net/11025/29238
ISSN: 1951-6355
Keywords: LSDA+DMFT, KKR, magnetický Comptonov profil
Keywords in different language: LSDA+DMFT, KKR, Magntic Compton profile
Abstract: V tomto prehľadovom článku ukazujememe nový vývoj metódy LSDA+DMFT tak ako je naimplementovaná v KKR metóde. Okrem formalizmu sa zameriame na niekoľko príkladov a aplikácii tejto metódy ako napr GaMaAs, ARPES a magntický Comptov profil
Abstract in different language: 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 Fex 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.
Rights: Plný text není přístupný.
© EDP Sciences
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