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DOE OSTI2018

Investigation of New d{sup 0} Half-metallic Heusler Alloy LiCsN{sub 2} Using First-Principle Calculations

Using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method, we predicated a new d{sup 0} half-metallic Heusler compound LiCsN{sub 2} 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 LiCsN{sub 2} 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 Å. The Curie temperature of LiCsN{sub 2} was estimated to be 6145.4 K within the mean field approximations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Materials Data on LiCSN by Materials Project

LiSCN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to three equivalent N3- and three equivalent S2- atoms to form a mixture of distorted corner and edge-sharing LiS3N3 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.05 Å) and two longer (2.46 Å) Li–N bond lengths. There are two shorter (2.73 Å) and one longer (2.86 Å) Li–S bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded to three equivalent Li1+ and one C4+ atom to form distorted NLi3C tetrahedra that share corners with two equivalent NLi3C tetrahedra, corners with eight equivalent SLi3C tetrahedra, an edgeedge with one SLi3C tetrahedra, and edges with two equivalent NLi3C tetrahedra. S2- is bonded to three equivalent Li1+ and one C4+ atom to form SLi3C tetrahedra that share corners with six equivalent SLi3C tetrahedra, corners with eight equivalent NLi3C tetrahedra, and an edgeedge with one NLi3C tetrahedra.

36 MATERIALS SCIENCE↗