Design a half-metallic half-Heusler alloy having the largest atomic-like magnetic moment at its optimized lattice constant

In this talk I will report our recent efforts on designing a half-metallic half-Heusler alloy. We designed a half-Heusler alloy, LiCrS, not only to exhibit half-metallic properties at its optimized lattice constant of 5.853Å, but also to have the maximum atomic-like magnetic moment of 5µB. Physical reasons based on the stronger and the least electronegativities of S and Li, respectively, to select the three elements are presented. The Pauli principle is used to explain why the largest moment can be obtained at the alfa phase and not for the others and is supported by comparing the calculated charge densities of different phases of the crystal. Effects of spin-orbit interaction on its half metallicity are examined to be negligible. The antiferromagnetic properties of this crystal are also investigated. Challenge of its growth is discussed.