DFT studies of the effect of magnetic ordering and Hubbard U on the properties of UN

We have investigated the effect of magnetic ordering and Hubbard U (HU) on electronic transport and elastic properties of UN using first-principles methods. The generalized gradient approximation (GGA) of the Perdew, Burke, and Hubbard U, implemented in VASP code, and the new BoltzTrap2 code were used. Although we found that the free energy is lower for ferromagnetic ordering than non-magnetic or antiferromagnetic state only antiferromagnetic ordering with GGA + HU = 3.5 eV predicted electronic transport of UN in agreement with the experiment. • First-principles calculations of thermal conductivity in UN using VASP and the BolzTrap2 code agree with the experiment. • GGA + Hubbard U = 3.5 eV for antiferromagnetic UN leads to increased resistivity and observed thermal conductivity. • The correlation for the electrons’ relaxation time of UN was developed from first-principles calculations. • The effect of magnetic ordering and Hubbard U on mechanical and structural properties was investigated in detail for UN. • Lower resistivity in ferromagnetic UN may lead to experimentally enhanced conductivity in a high magnetic field.