Search for new d(0) half-metallic materials: theoretical investigation on KCaC1-xSix (x=0; 0.25; 0.5; 0.75 and 1) compounds

摘要

In recent years, the investigations on d(0) half-metallic materials have become the new trend in the search of novel materials for applications in spintronic devices. In this work, the structural, electronic and magnetic properties of KCaC1-xSix (x = 0; 0.25; 0.5; 0.75 and 1) compounds have been theoretically studied using the full-potential linearized augmented plane wave (FP-LAPW) method within framework of the density functional theory. The generalized gradient approximation scheme as proposed by Wu-Cohen (GGA-WC) and Tran-Blaha modified Becke-Johnson exchange potential with improved parameterization by Koller are adopted for the treatment of electron exchange-correlation. All considered materials show half-metallic characteristics with semiconducting majority spin channel and metallic minority one. The total spin magnetic momem is 1 mu(B) for ternary alloys and 4 mu(B) for quaternary compounds. Our obtained results suggest that these materials could be promising candidate for spintronic applications.