The half-metallic ferromagnetism character in Be1−xVxY (Y=Se and Te) alloys: An ab-initio study

• Density functional calculations for V-doped BeSe and BeTe are performed.
• V-doped BeSe and BeTe are found to be stable half-metallic ferromagnetism.
• Improved electronic properties are achieved using mBJLDA which confirm HMF.
• The half-metallic gaps show non-linear variation with increasing dopant concentration.

Ab-initio calculations for V-doped BeSe and BeTe semiconductors are performed by means of all-electrons full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The structural properties are optimized using the Wu-Cohen generalized gradient approximation functional, whereas modified Becke and Jhonson local density approximation functional has been employed for evaluating the spin-polarized electronic and magnetic properties. Magnetic stability at various doping concentrations in ferromagnetic (FM) and anti-ferromagnetic (AFM) ordering is investigated by comparing the minimum total energies and enthalpies of formation (ΔH). Studied band structures, density of states, total energy, exchange interactions and magnetic moments manifest both alloys with half-metallic ferromagnetic behavior. Moreover, their valance bands are found to be paired ferromagnetically with V atoms. Furthermore, it was observed that the magnetic moment of vanadium atom reduces from free space charge value due to p–d hybridization which yields small magnetic moments on the Be, Se and Te sites.