Effect of electron and hole doping on magnetic properties of zinc-blende SrC and BaC from first principles

First-principles density functional calculations are employed to investigate the effect of electron and hole doping on the equilibrium geometric, magnetic and electronic structure of hypothetical SrC and BaC compounds with the zinc-blende (ZB) crystal structure. Magnetic moments, lattice constants and orbital populations are calculated as a function of doping level. The calculations predict that the geometric, magnetic properties and electronic structure of these compounds are changed drastically upon electron and hole doping.

► First-principles investigates magnetic properties of zinc-blende SrC and BaC.
► Effect of electron and hole doping on electronic and magnetic structure is studied.
► Magnetic moments, lattice constants and electronic populations are calculated.
► The spin polarization of crystals results from p (anion) states.