Electronic structure and magnetism in UGa.sub.2./sub.: DFT+DMFT approach

0547732 - FZÚ 2022 RIV US eng J - Článek v odborném periodiku
Chatterjee, Banhi - Kolorenč, Jindřich
Electronic structure and magnetism in UGa₂: DFT+DMFT approach.
Physical Review B. Roč. 103, č. 20 (2021), č. článku 205146. ISSN 2469-9950. E-ISSN 2469-9969
Grant CEP: GA ČR GA18-02344S; GA ČR(CZ) GA21-09766S
Výzkumná infrastruktura: e-INFRA CZ - 90140
Institucionální podpora: RVO:68378271
Klíčová slova: electronic structure * ferromagnetism * uranium * actinides * density functional theory
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 3.908, rok: 2021
Způsob publikování: Omezený přístup
https://doi.org/10.1103/PhysRevB.103.205146

The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The band theory, employing local exchange-correlation functionals, is biased toward itinerant 5f states and severely underestimates the magnetic moments. Using material-specific dynamical mean-field theory (LDA+DMFT), we probe how a less approximate description of electron-electron correlations improves the picture. We show that the LDA+DMFT method can accurately describe the magnetic moments in UGa2 as long as the exchange interaction between the uranium 6d and 5f electrons is preserved by a judicious choice of the spin-polarized double-counting correction. We discuss the computed electronic structure in relation to photoemission experiments and show how the correlations reduce the Sommerfeld coefficient of the electronic specific heat by shifting the 5f states slightly away from the Fermi level.
Trvalý link: http://hdl.handle.net/11104/0323927