Induced Half-metallicity In Cr-based Ferromagnetic Chalcospinels With Anion Substitutions: Cucr_2s(se)_(4-x)e_x (e=f, Cl, Br), Cu(cd)cr_2s(se)_(4-x), And Cdcr_2s(se)_(4-x)d_x (d=n, P, As)

摘要

First-principles calculations of the electronic structures of chalcogenide spinels with anion vacancy and substitutions are presented. Our calculations predict that Cu(Cd)Cr_2S(Se)_(4-x), CuCr_2S(Se)_(4-x)E_x (E=F, Cl, Br), and CdCr_2S(Se)_(4-x) (D=N, P, As) can be half-metallic over a range of concentrations. The magnetic moment is found to scale approximately linearly on adding or withdrawing electrons and varies between 5.0 and 6.0 μ_B/f.u.