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Szpunar, B. (2025) DFT Studies of the Effect of Magnetic Ordering and Hubbard U on the Properties of UN. Journal of Physics and Chemistry of Solids, 205, Article ID: 112798.
https://doi.org/10.1016/j.jpcs.2025.112798

has been cited by the following article:

• 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).