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The dilute magnetic semiconductor (Ga,Mn)As is ferromagnetic in accordancewith the p-d Zener model. Hole density function (HDF) localization has beenpreviously studied by means of the density functional theory (DFT) andnon-standard DFT methods; however not for dopings near 1%. We have revised(Ga,Mn)As using the DFT with the pseudopotential self-interaction correction(pSIC) and maximally-localized Wannier functions (MLWFs), which show the sp3character of a HDF. Nature of HDF is extended - for low dopings and the pSIC,70% of the HDF is located within the inter-impurities region, and contributionof the 3d-Mn states is 3-5% for 1-3% of Mn with the pSIC, and 11% with the DFT.We found that for dopings below 1%, the spin-unpolarized s-type impurity statessegregate from the conduction band to the energy gap - in contrast to earlierpublications. This implies that donor co-doped dilute samples would be bothinsulating and nonmagnetic.

chemical physics

Hole sp3-character and delocalization in (Ga,Mn)As revised with pSIC and  MLWF approaches - newly found spin-unpolarized gap states of s-type below 1%  of Mn