TITLE:
Electronic Thermal Conductivity of UN Revisited
AUTHORS:
Barbara Szpunar, Sergei L. Dudarev
KEYWORDS:
UN, Thermal Conductivity, Thermal Expansion, Bulk Modulus, DFT, QHA2
JOURNAL NAME:
Journal of Modern Physics,
Vol.17 No.8,
August
25,
2026
ABSTRACT: Recently, we demonstrated that the electronic thermal conductivity of UN can be predicted from first principles, in good agreement with experimental measurements. Furthermore, we found that by implementing Hubbard U (HU) or spin orbit (SOC) corrections and antiferromagnetic (AFM) ordering was necessary to increase electrical resistivity and reduce the previously overpredicted electronic thermal conductivity for non-magnetic UN. We found that calculated electronic thermal conductivity for 3k noncollinear (NCL) magnetism in UN was underpredicted with and without SOC correction. Additionally, thermomechanical properties were presented at finite temperatures as calculated using quasi-harmonic approximation (QHA) within Density Functional Theory (DFT).