Half-metallic ferromagnetism of chalcopyrite ZnCrAs2 : A first-principles prediction
- a)Electronic mail: yulihua-wuhan@sohu.com.
Using the first-principles density functional method, we predict the half-metallic ferromagnetism of in chalcopyrite structure with a magnetic moment of
per formula unit. The band structures show the spin-up electrons are
metallic, but the spin-down bands have a gap of 1.01 eV, and the energy
gap between the top of valence band and the Fermi level
is 0.52 eV. Based on the Heisenberg model, the magnetic exchange
constants between Cr–Cr interactions for the first three
nearest-neighbors were obtained, all three have the ferromagnetic character. From the estimate of mean-field approximation, the chalcopyrite is a possible room-temperature ferromagnet.
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