First principle study of spintronic properties for double perovskites Ba2XMoO6 with X=V, Cr and Mn. (1st March 2016)

• Record Type: Journal Article
• Authors: Souidi, A.; Bentata, S.; Benstaali, W.; Bouadjemi, B.; Abbad, A.; Lantri, T.
• Is Part Of: Materials science in semiconductor processing. Volume 43(2016:Mar.)
• Page Start: 196
• Page End: 208
• Publication Date: 2016-03-01
• Subjects: Double perovskite -- Half-metallic ferromagnetic -- FP-LAPW method -- Mbj; Semiconductors -- Periodicals; Integrated circuits -- Materials -- Periodicals; Semiconducteurs -- Périodiques; Circuits intégrés -- Matériaux -- Périodiques; Electronic journals; 621.38152
• DOI: 10.1016/j.mssp.2015.12.017
• Languages: English
• ISSNs: 1369-8001

Abstract

Abstract: Cubic double perovskites Ba2 XMoO6 (X=V, Cr and Mn) compounds are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the frame work of density functional theory (DFT). The structural, electronic and magnetic properties are calculated by using the Generalized Gradient Approximation (GGA), GGA+U and modified Becke–Johnson mBJ-GGA. Density of States and band structure results reveal a similar half-metallic ferromagnetic ground state for Ba2 CrMoO6 . Whereas, a metallic ferromagnetic character is predicted for Ba2 VMoO6 and a matching metallic ferromagnetic ground state is obtained for Ba2 MnMoO6 . The mBJ calculations yield a better energy-gap than the GGA and GGA+ U methods.