Magnetic ground state and pressure effect study on elasticity, electronic and magnetic properties of KUO3: DFT+U, GLLB-SC, mBJ and QTAIM investigations

Abstract Motivated by the lack of information on several physical properties of KUO 3 , we have undertaken a complementary and comparative study to the work already achieved on this compound. Magnetic ground state and the effect of hydrostatic pressure on elasticity, electronic and magnetic properties of KUO 3 were studied using FP-(L)APW + lo method. The most stable magnetic phase of KUO 3 has been found to be G-Type antiferromagnetic order, consistent with the experimental results. The study of the elasticity has shown that KUO 3 maintains its mechanical stability under any hydrostatic pressure less than 41.9 GPa. Young's modulus anisotropy has been studied and according to 2D and 3D representations of its dependence along the different crystallographic directions, we have found that it is largely anisotropic. The effective on-site Coulomb interaction parameter "U eff " was estimated by constrained-LDA method “cLDA” to treat the strong correlation of Uranium 5f-electrons. Based on U eff value estimated by cLDA, GLLB-SC and mBJ potentials were used to predict the band-gap of KUO 3 from which it was found to be indirect with X-Γ type and its value is very close to that of direct with Γ-Γ type. The quantum theory of atoms in molecules (QTAIM) was used for a detailed analysis of chemical bonding nature between the different atoms forming KUO 3 from where we have found that the ionic character is predominant. This study also made it possible to determine the partitioning of the bulk modulus into atomic basins contributions, from which it has been found that its total value is very close to that found in structural part.