Abstract
Electronic band structure calculations are carried out for the antiferromagnetic state of an intermetallic compound Cr2As, having the Cu2Sb-type crystal structure, by using a self-consistent linearized augmented-plane-wave (LAPW) method. The partial density of states (DOS) for Cr (II) 3d states shows a small energy splitting (about 1 eV) between the spin-up and spin-down bands, while that for Cr (I) 3d states hardly shows. The magnetic moments at Cr (I) and Cr (II) sites are evaluated to be 0.33μB and 1.37µB per atom, respectively. These values agree well with the observed values. The calculated DOS shows good correspondence with photoemission and inverse photoemission spectra measured recently.
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