Abstract
The doping of boron phosphide (BP) with manganese as magnetic impurity at different concentrations provides metallic ferromagnetic materials B[Formula: see text]MnxP at ([Formula: see text], 0.125, 0.0625). Their structural and electronic properties are calculated by the first-principle spin-density functional theory (DFT) within the framework of the Wu–Cohen generalized gradient approximation (WC-GGA). The DMSs BP originated from doping manganese contributed in SP3 hybridization of tetrahedral crystal field caused by the surrounding of four phosphorus anions. These compounds are not half-metallic but exhibit a poorly metallic ferromagnetic nature, the cause is due to the highly covalent chemical bond of BP. The B[Formula: see text]MnxP are metallic ferromagnetic materials and are not to be intended for spintronic industry.
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