Spin density functional calculations of the electronic structures and magnetic properties of transition-metal doped BeO

Abstract

Spin density functional calculations using the generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof exchange correlation potential (PBE) are performed to seek the systematic investigations on magnetism and spin-resolved electronic properties of transition-metal doped BeO compound in zinc-blende phase. The transition metals induce the structural, electronic and magnetic changes of BeO insulator. The contribution of transition metal is the most significant source of the total magnetic moment in these structures, while it is minor in Be and O. The d orbitals of transition metal are hybridized with the p orbitals of O nearby the Fermi level, producing the magnetism. V, Cr, Mn, Fe, Co and Ni doping BeO are characterized as the magnetic semiconductors with reduced band gaps, while Cu doping in BeO renders the dilute magnetic semiconductor. Finally, transition-metal doped BeO compounds cause the useful electronic and magnetic properties, which may inspire an experimental investigation of BeO for the spintronic applications.