The Unorderen Inpurity In Diluted Magnetic Semiconductor Mn:AlAs:A First-principles Study

With the development of the semiconductor technology and themirco-electronics technology, the diluted magnetic semiconductors (DMSs) are expected to bethe most promising materials for the spintronic devices. And due to their own characteristics,the diluted magnetic III-V conductors have been widespread concerned. To performfirst-principle calculations which are on the basis of density functional theory (DFT), theplane wave basis set and pseudo potential with VASP code and the linear Muffin-Tin orbital(LMTO) and non-equilibrium coherent potential approximation (NECPA) with Nanodsimpackage have been employed. We aim to analyze the distribution of Mn atoms and theinfluence of Mn atoms at different concentrations in zinc blende Mn:AlAs.Our calculations include single-doping configurations and double-doping configurationswith ferromagnetic and antiferromagnetic phases and the situations of Mn atoms at differentconcentrations. The studies on formation energy that varied with the distance of Mn atoms,spin polarization and atom magnetic moment that varied with the concentration fo Mn atoms,band structure and density of states (DOS) have been implemented as well.Our results show that in single-doping configurations, the Mn ions are tend to occupy thesubstitutional Al sites. And in double-doping configurations, the Mn_Al-Mn_T1configurationwith antiferromagnetic phase has much lower formation energy. At different concentrations ofMn atoms, Mn_Al and Mn_T1configurations have good spin polarizations, and theinterstitial Mn atoms in Mn_Al-Mn_T1configuration are more influential than thesubstitutional Mn atoms to the system.