The spin polarised electronic band structure of chromium spinels: I. CuCr2S4

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Abstract
The electronic band structure of a ferromagnetic chromium spinel CuCr2S4 is calculated self-consistently by using the discrete variational X alpha method. The main features of the band structure are: relatively narrow valence bands constructed mainly from the S 3p orbitals lie in the lower energy region; very narrow bands having mainly d character range over the intermediate energy region and a few d bands with only majority spin cross the Fermi level, which corresponds to the p-type metallic conduction observed; true conduction bands composed of Cu and Cr 4s, 4p orbitals lie in the higher energy region. The valency of each ion obtained from the self-consistent calculation is Cu1.3+(Cr1.55+)2(S1.11-)4 and the atomic spin-polarisation is 3.2, -0.32 and -0.27 for Cr, Cu and S, respectively.