Modeling of Co impurity in Cu host using DFT+ED

0566519 - FZÚ 2023 RIV GB eng J - Journal Article
Tchaplianka, Maxim - Shick, Alexander - Kolorenč, Jindřich
Modeling of Co impurity in Cu host using DFT+ED.
Journal of Physics: Conference Series. Roč. 2164, č. 1 (2022), č. článku 012045. ISSN 1742-6588. E-ISSN 1742-6596
R&D Projects: GA MŠMT(CZ) EF16_019/0000760; GA ČR(CZ) GA21-09766S
Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Institutional support: RVO:68378271
Keywords : electron correlations * density-functional theory * transition metals
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Method of publishing: Open access

We investigate the electronic structure of a cobalt atom in a copper host using the density functional theory and the exact diagonalization of an Anderson impurity model. The spectral functions and spin moments at the impurity are calculated and are found to be close the ones calculated by DFT+QMC.
Permanent Link: https://hdl.handle.net/11104/0337846