Half-Metallic Ferromagnetism in LiVCl, LiMnCl, LiCoCl and LiFeCl from First Principles.

Within the framework of density functional theory, the electronic structure and magnetic properties have been studied for the LiXCl (X = V, Mn, Co and Fe) Suzuki-type compounds. Features such as the lattice constant and the bulk modulus and its pressure derivative are reported. The LiXCl (X = V, Mn, Co and Fe) Suzuki-type compounds show half-metallic ferromagnetism with total magnetic moments ( M ) of 3, 5, 3, and 4 μ per formula unit, respectively. The half metallicity is originated by the hybridization of TM-d states with Cl-p states. The analysis of charge density contours leads us to conclude that the bonding character in these compounds is a mixture between covalent and ionic natures. The half-metallic nature and complete 100 % spin polarization show that the new compounds have a potential application in spintronic devices. [ABSTRACT FROM AUTHOR]