Modelling & Simulation
First principle study of structural, electronic and magnetic properties for Co2VSi0.75Al0.25 quaternary Heusler alloy
Ali Bentouaf, Hassiba Ben Bouali University of Chlef, Chlef, AlgeriaMohammed Ameri, Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria., Sidi Bel Abbes, AlgeriaHabib Rached, Hassiba Ben Bouali University of Chlef, Chlef, AlgeriaBrahim Aissa, Centre Energie, Matériaux et Télécommunications, INRS, 1650, Boulevard Lionel-Boulet Varennes, Québec, J3X 1S2, Canada., Québec, Canada
We report full potential treatment of electronic and magnetic properties of Co2VSi0.75Al0.25 using the linearized augmented plane-waves method (LAPW) provided by Blaha et al.(Wien2k) within density functional theory (DFT) using generalized gradient approximation (GGA) for exchange correlation potentials in the parametrization of Perdew et al. The objective is to seek for stable half-metallic ferromagnets materials with Curie temperatures higher than room temperature.
The series of Co2VSi0.75Al0.25 is found to exhibit half-metallic ferromagnetism with high magnetic moment and the localized moment in this magnetic compound resides at the Co atom. It has been observed that our compound has high Curie temperatures with high spin polarizations.