Investigations of electronic structure and half-metallic ferromagnets in Cr-doped zinc-blende BeS semiconductor

A Mokaddem, B Doumi, A Sayede, D Bensaid… - … of Superconductivity and …, 2015 - Springer
A Mokaddem, B Doumi, A Sayede, D Bensaid, A Tadjer, M Boutaleb
Journal of Superconductivity and Novel Magnetism, 2015Springer
First-principle calculations within the framework of density functional theory are employed to
study the electronic and half-metallic ferromagnetic properties of Be 1− x Cr x S at
concentrations x= 0.0625, 0.125, and 0.25 in zinc-blende phase. The calculations of
electronic and magnetic properties reveal that Be 1− x Cr x S is a half-metallic (HM)
ferromagnet with 100% spin polarization and HM gap. On the other hand, for the majority-
spin states, the strong hybridization between 3 p (S) and the 3 dt 2 g (Cr) partially filled …
Abstract
First-principle calculations within the framework of density functional theory are employed to study the electronic and half-metallic ferromagnetic properties of Be1−x Cr x S at concentrations x = 0.0625, 0.125, and 0.25 in zinc-blende phase. The calculations of electronic and magnetic properties reveal that Be1−x Cr x S is a half-metallic (HM) ferromagnet with 100 % spin polarization and HM gap. On the other hand, for the majority-spin states, the strong hybridization between 3 p (S) and the 3 d- t 2g (Cr) partially filled states dominates the gap and this stabilizes the ferromagnetic ground state associated with double-exchange mechanism, while the total magnetization is an integer Bohr magneton of 4 u B that confirms the half-metallic behavior of Be1−x Cr x S compounds. Therefore, the chrome-doped beryllium sulfide (BeS) seems to be a potential candidate for spin injection in the field of spintronic applications.
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