Andriotis Antonis N, Menon Madhu
Institute of Electronic Structure and Laser, FORTH, PO Box 1527, 71110 Heraklio, Crete, Greece.
J Phys Condens Matter. 2020 Jul 8;32(29):295801. doi: 10.1088/1361-648X/ab7b1a.
Goodenough-Kanamori (GK) criteria have provided a significant contribution to our understanding of the importance of the symmetry and the electron orbital characteristics in the development of the magnetic superexchange coupling [antiferromagnetic (AFM) or ferromagnetic (FM)] applied primarily to systems with bond angles of 180° and 90°. In the present work, we quantify and apply the GK criteria to wurtzite systems. Our approach is based on calculations of (i) the spin electron densities of the anions which are first nearest neighbors (1nn) to the magnetic dopants and, (ii) the generalized exchange integrals which are derived by investigating the electronic properties of the systems under a magnetization density constraint. We demonstrate that the magnetization constraint can be used as a probe in investigating the magnetic properties of the materials under magnetization constraints. Our results indicate that the GK criteria applied to diluted magnetic semiconductors and transition metal oxides of wurtzite structures always lead to a FM coupling between two 1nn dopants of the same type. This is justified by ab initio calculations obtained for ZnO and GaN doped with 3d-transition metal dopants.
古德诺夫-金村（GK）准则为我们理解对称性和电子轨道特征在主要应用于键角为180°和90°的体系的磁超交换耦合（反铁磁（AFM）或铁磁（FM））发展中的重要性做出了重大贡献。在本工作中，我们对纤锌矿体系量化并应用了GK准则。我们的方法基于以下计算：（i）作为磁性掺杂剂第一近邻（1nn）的阴离子的自旋电子密度，以及（ii）通过在磁化密度约束下研究体系的电子性质推导得到的广义交换积分。我们证明磁化约束可作为研究磁化约束下材料磁性的探针。我们的结果表明，应用于纤锌矿结构的稀磁半导体和过渡金属氧化物的GK准则总是导致相同类型的两个1nn掺杂剂之间的铁磁耦合。这通过对掺杂3d过渡金属掺杂剂的ZnO和GaN进行的从头算计算得到了验证。
