Institute of Physics, Martin Luther University Halle-Wittenberg, Von-Seckendorff-Platz 1, D-06120 Halle, Germany.
J Phys Condens Matter. 2010 Nov 3;22(43):436002. doi: 10.1088/0953-8984/22/43/436002. Epub 2010 Oct 11.
In order to gain insight into the so-called d(0)-magnetic properties of defective ZnO we have carried out first principles calculations on various types of defects formed by intrinsic defects and doped atoms as well as pairs of them. The doped atoms include N and H. In agreement with previous works we find several possibilities to create magnetic defects especially by hole formation. Our results also show that two defects which are in the vicinity of each other and that are magnetic when isolated, in general become non-magnetic if one of them is acceptor-like and the other one donor-like. Furthermore, we have investigated the magnetic interaction of different defect pairs via total energy calculations, the results of which show in all cases the stability of ferromagnetic configurations. In order to reproduce the experimentally found localization of the magnetic hole states we have investigated the effect of applying correlation corrections on the p orbitals containing these holes.
为了深入了解所谓的有缺陷 ZnO 的 d(0)-磁性，我们对由本征缺陷和掺杂原子以及它们的组合形成的各种类型的缺陷进行了第一性原理计算。掺杂原子包括 N 和 H。与之前的工作一致，我们发现了几种通过形成空穴来产生磁性缺陷的可能性。我们的结果还表明，如果两个彼此靠近且孤立时具有磁性的缺陷一个是受主型，另一个是施主型，那么它们通常会变为非磁性。此外，我们通过总能量计算研究了不同缺陷对的磁相互作用，结果表明在所有情况下都稳定了铁磁构型。为了再现实验中发现的磁性空穴态的局域化，我们研究了在包含这些空穴的 p 轨道上施加相关校正的影响。
