First-principle calculation of GaAs electronic structure by doping with Mn and P

Abstract

The geometry structure of Mn, P doped 64-atom supercell of GaAs (Ga 1-xMnxAs1-yPy) was optimized and studied by the self-consistent full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory (DFT). Cell parameters of both doped and undoped were calculated theoretically. Band structure, binding energies, partial density of states, mulliken charges, and electron density different of doped GaAs crystals were calculated and analyzed in detail. The results revealed that the both doped compounds are true half-metallic ferromagnets and the near distance doped one is a stable ground state. © 2009 IOP Publishing Ltd.