2023/12/29 by Mahmoud Payami, Payami, Mahmoud
Chemistry · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Nuclear Materials and Properties #Quantum, superfluid, helium dynamics #Radioactive element chemistry and processing
paper · pdf · doi:10.48550/arxiv.2401.00864
openalex publication_date 2023/12/29 · openalex created_date 2024/01/04 · openalex updated_date 2026/07/28
The magnetic state of UO2 was determined experimentally to be anti-ferromagnetic. Starting from this experimental fact, researchers have calculated other properties within the Hubbard-corrected density-functional theory, DFT+U. Up to now, the Hubbard parameters for UO2 were usually so chosen that the calculations give good results for some experimental data. Also, to our knowledge there exists no valid theoretical research report on the energetically stable magnetic state of this system. In present work, employing the new method which is based on density-functional perturbation theory, we have determined self-consistently the Hubbard parameters and ground-state energies for UO2 crystal in both ferromagnetic and anti-ferromagnetic configurations, and the calculated results show that UO2 crystal energetically favors an anti-ferromagnetic state with a small energy difference. In all the calculations the PBE-sol approximation was used for the exchange-correlation energy functional.