Ab initio studies of electric field gradients and magnetic properties of uranium dipnicties

Abstract

In this paper, we explore the electric field gradients (EFGs) at ²³⁸U sites for antiferromagnetic UX₂ (X = P, As, Sb, Bi) dipnicties using LDA, LDA + <italic>U</italic>, GGA, GGA + <italic>U</italic>, and EECE schemes in the presence of spin–orbit coupling.