Half-metallicity and strong exchange interactions of CuCrSe2 in chalcopyrite structure: A first-principles calculation

The structural, electronic, and magnetic properties of CuCrSe2 in chalcopyrite structure have been determined by means of the full potential augmented plane wave plus local orbitals method. As a result of the semiconducting and metallic characters in the calculated band structures of the minority and majority spin channels, the half-metallicity of chalcopyrite CuCrSe2 was predicted with a minority spin gap of up to 1.35 eV, and with a spin magnetic moment of 3.0 μB per formula unit. Using the calculated magnetic exchange constants, the Curie temperature was estimated to be above room-temperature from mean-field approximation.

► Half-metallicity of chalcopyrite CuCrSe2 was predicted. ► Minority spin gap is up to 1.35 eV. ► Room-temperature ferromagnetism was proved by mean-field approximation.