Abstract
We performed a study on Bi2CuCrO6 by the density functional theory. The calculated results suggest that Bi2CuCrO6 is a A-type antiferromagnet and a semiconductor. The absorption coefficient of Bi2CuCrO6 can reach up to 105–106 cm−1, and the peak reflectivity to 0.6. After doping with Pb, the system experiences a transition from A-type antiferromagnetic phase to ferrimagnetic phase, and the d-orbital occupancy of Cr changes due to the injection of holes. Therefore, BiPbCuCrO6 displays a half metallic nature, and it would be a promising material for spintronics.
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