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

0547732 - FZÚ 2022 RIV US eng J - Journal Article
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
R&D Projects: GA ČR GA18-02344S; GA ČR(CZ) GA21-09766S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : electronic structure * ferromagnetism * uranium * actinides * density functional theory
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.908, year: 2021
Method of publishing: Limited access
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.
Permanent Link: http://hdl.handle.net/11104/0323927