Abstract
Within the framework of density functional theory, the electronic structure and magnetic properties have been studied for the Li6XCl8 (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 Li6XCl8 (X = V, Mn, Co and Fe) Suzuki-type compounds show half-metallic ferromagnetism with total magnetic moments (Mtot) of 3, 5, 3, and 4 μB 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.
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