Ab-initio investigation of structural, electronic, magnetic and thermodynamic properties of ErX (X = N, P, As and Sb) compounds

Abstract Comprehensive investigation on structural, electronic, magnetic and thermodynamic properties of ErX (X = N, P, As, Sb) compounds have been accomplished applying WIEN2K code. The broad structural analysis in various crystal structures with magnetic and non-magnetic phases revealed NaCl magnetic phase the most stable. The electronic properties proposed ErN and ErX (X = P, As, Sb) compounds to be nearly half-metallic and spin semi-metallic respectively. The electronic charge density 2D contour plots disclosed the covalent kind of interaction of atoms. The interpretation of magnetic properties suggested ferromagnetic interaction between Er and pnictogen atom. The dominating role of Er-atom regarding magnetic moment has been discoursed via spin-projected exchange-splitting of density of states and band character plots. The cationic behavior of Er while anionic character of pnictogen atom has been elaborated via effective charge calculations. Temperature (0–1200 K) dependence of thermodynamic properties have been examined at various pressures (0–40 GPa). Some of computed outcomes are novel while others are in good agreement with reported results.