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Naveh, Doron
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article
Spin-polarized electronic structure of Mn-IV-V2 chalcopyrites
Abstract
<p>We present ab initio density functional theory calculations for the electronic structure of chalcopyrite Mn-IV-V<sub>2</sub>, with IV = (Si,Ge) and V = (N,P,As), in their ferromagnetic phase. We find that the P and As containing compounds (some of which been recently synthesized) are normal ferromagnetic metals and are therefore of limited use for spintronic applications. The N containing compounds, however, are predicted to be semiconducting, with a valence band that has a wide energy range with 100% spin polarization. As such, they emerge as interesting candidate materials for spin-polarized transport.</p>