1. First-Principles Investigation of Half-metallic Ferromagnetism in V-doped BeS, BeSe, and BeTe
- Author
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Y. Barkat, Abdelkader Tadjer, Bendouma Doumi, Adlane Sayede, A. Djedid, F. Dahmane, M. Ould Kada, A. Yakoubi, L. Hamada, UCCS Équipe Couches Minces & Nanomatériaux, Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS), Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), and Centrale Lille Institut (CLIL)-Université d'Artois (UA)-Centrale Lille-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Lille-Centrale Lille Institut (CLIL)-Université d'Artois (UA)-Centrale Lille-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Lille
- Subjects
Physics ,Double-exchange mechanism ,Spintronics ,Condensed matter physics ,Spin polarization ,[CHIM.MATE]Chemical Sciences/Material chemistry ,Electronic structure ,Condensed Matter Physics ,Electronic, Optical and Magnetic Materials ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,WIEN2k ,Condensed Matter::Materials Science ,Ferromagnetism ,Density of states ,[CHIM]Chemical Sciences ,Condensed Matter::Strongly Correlated Electrons ,Density functional theory ,ComputingMilieux_MISCELLANEOUS - Abstract
We have investigated the electronic structure and half-metallic ferromagnetism in zinc blende phase of Be1−x V x M (M=S, Se, Te) at concentration x=0.125 by employing a first-principles calculations within the framework of density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW), as implanted in the WIEN2k code with generalized gradient approximation functional proposed by Wu and Cohen (WC-GGA). The electronic properties exhibit half-metallic behavior. So the density of states shows the hybridization between the p (S, Se, Te) and 3d (V) states that creates the antibonding states in the gap, which stabilizes the ferromagnetic ground state associated with the double-exchange mechanism, whereas the spin polarized band structures depict half-metallic gap that increases from Be0.875V0.125S to Be0.875V0.125Se to Be0.875V0.125Te. These compounds are robust half-metallic ferromagnets with spin polarization of 100 % and predicted to be potential candidates for spin injection applications in spintronic devices. Therefore, our predictions require an experimental confirmation in the future.
- Published
- 2013
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