Modeling the manganese deposit on the BP (111)-(2x2) surface: Density functional theory studies

The structural, electronic, and magnetic properties of the manganese (Mn) adsorption and incorporation into the boron phosphide (BP) in surface (111) - periodicity (2 x 2) structure have been investigated using spin-polarized first-principles total-energy calculations. The exchange-correlation energies are treated within the generalized gradient approximation. The magnetic properties have been studied by considering different coverages and magnetic configurations. The Mn adsorption and incorporation range from 1 / 4 to 1 monolayer (ML), with results displaying: Ferromagnetic (FM), antiferromagnetic (AFM), and non-magnetic (NM) behavior at low, intermediate, and high coverages, respectively. The electronic properties are explored considering the total density of states (DOS) and the projected density of states (PDOS). It is noted that the contribution of the Mn-d orbital modifies the metallicity of the surface. The results show that the most favorable structure is the 1 Mn ML adsorption, with an AFM alignment and a magnetic moment of 0 mu B/atom. The material exhibits metallicity at the first monolayer induced by manganese, while the lower internal layers are semiconductors. Finally, the charge density distribution corroborates the surface metallic phase, which indicates that the proposed material can be helpful in the design of new spintronic devices.