The density functional theory study of substitution effect in antiferromagnetic USn0.5Sb1.5

Abstract

The electronic structure of antiferromagnetic (AF) USn0.5Sb1.5 crystallizing in the tetragonal Cu2Sb-type structure is investigated by means of ab-initio calculations using the full-potential linearized augmented plane wave method (FP-LAPW) method. Using Local-spin density approximation (LSDA) with the inclusion of spin-orbit coupling (LSDA ​+ ​SO) and Hubbard corrections (LSDA ​+ ​SO ​+ ​U-J) in the calculations, the most stable magnetic ground with an ordered magnetic moment of ∼ 1.7 μB is predicted for the system. Meaningful changes in the lattice parameters, magnetic moments, and magnetic ground state instabilities of USn0.5Sb1.5 are discussed in terms of effects brought by the Coulomb interaction, and the Hund coupling. The calculated electronic properties involving Densities of States (DOS), Electronic Band Structures (EBS), Electron Localization Functions (ELF), and Fermi Surfaces (FS) are presented and compared to those of the parent USb2 compound. The electronic properties, particularly FS and ELF, are found to be strongly modified as a result of the Sn-substitution. The reformation of anisotropy in the FS and ELF upon changing magnetic states (paramagnetic → antiferromagnetic) is examined.