Theoretical Prediction of Structural Stability, Electronic, Elastic, and Magnetic Properties of the New Half Metallic Half-Heusler XSrC (X=Li and Na) Alloys

Abstract

In this paper, structural, elastic, electronic and magnetic properties of half-Heusler XSrC ([Formula: see text] and Na) compounds have been investigated utilizing full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). For exchange-correlation potentials, the generalized gradient approximation (GGA) has been used. The calculated cohesive and formation energy values showed that these compounds can be experimentally synthesized. The elastic properties were analyzed in detail and reveal that LiSrC and NaSrC compounds are mechanically stable. The spin-polarized band structure and density of states illustrate that LisrC and NaSrC alloys have a half metallic character. The total magnetic moment is 1[Formula: see text][Formula: see text] per formula unit that confirms the half metallic behavior and follows the Slater-Pauling rule [Formula: see text]. For half-Heusler XSrC ([Formula: see text] and Na) compounds, there are no available experimental or theoretical studies, our calculations are considered as first predictions.