Investigation of New d0 Half-metallic Heusler Alloy LiCsN2 Using First-Principle Calculations

Abstract

Using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method, we predicated a new d0 half-metallic Heusler compound LiCsN2 with integer total magnetic moment 4.00 μ B per formula unit based on density functional theory (DFT). Our calculation shows that this alloy has a huge half-metallic gap (1.06 eV) and a wide band gap (4.52 eV). We found the LiCsN2 alloy is a robust half-metallic material with respect to the lattice compression. It maintains the half-metallic character until the lattice constant is contracted to 6.10 A. The Curie temperature of LiCsN2 was estimated to be 6145.4 K within the mean field approximations.