空穴sp3-character和（Ga，Mn）中的离域（用pSIC和MLWF方法修正）-新发现的低于Mn的1%的s型自旋非极化带隙态
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
摘要：
稀磁半导体（Ga，Mn）As是铁磁性的，符合p-d Zener模型。空穴密度函数（HDF）局域化以前已经通过密度泛函理论（DFT）和非标准DFT方法进行了研究;但是没有针对接近1%的掺杂。我们使用赝势自相互作用修正（pSIC）和最大局域化Wannier函数（MLWFs）的DFT，它显示了HDF的sp3字符，修改了（Ga，Mn）As。HDF的性质被扩展-对于低掺杂和pSIC，70%的HDF位于杂质间区域内，并且对于pSIC的1-3%的Mn，3d-Mn态的贡献为3-5%，对于DFT为11%。我们发现，对于低于1%的掺杂，自旋非极化的s型杂质状态隔离从导带的能隙-在早期的出版物相反。这意味着施主共掺杂的稀释样品将是绝缘的和非绝缘的。
英文摘要：
The dilute magnetic semiconductor (Ga,Mn)As is ferromagnetic in accordance with the p-d Zener model. Hole density function (HDF) localization has been previously studied by means of the density functional theory (DFT) and non-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 sp3 character 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 contribution of 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 states segregate from the conduction band to the energy gap - in contrast to earlier publications. This implies that donor co-doped dilute samples would be both insulating and nonmagnetic.
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