Materials Design on Transparent Ferromagnet Transition Metal Atom Doped ZnO Based on Ab Initio Calculations

基于从头算电子结构计算，我们提出了低阻p型透明ZnO的新的价态控制方法，并设计了制备3d过渡金属掺杂ZnO透明半金属铁磁性材料。通过对自旋玻璃态和掺杂铁磁态的总能量计算，提出了稳定铁磁态的指导思想。基于对透明铁磁体掺杂依赖性的计算数据库，我们设计了新的光生铁磁半导体器件。我们还设计了脑型存储器和脑型处理器，用于半导体自旋电子学和利用自旋玻璃到铁磁转变的新器件的应用。

Based upon ab initio electronic structure calculation, we have proposed new valence control method for the low-resistive p-type transparent ZnO and materials design for the fabrication of transparent half-metallic ferromagnetism of 3d transition metal doped ZnO. We have proposed guideline to stabilize the ferromagnetic states based upon the total energy calculation of spin-glass state and ferromagnetic state with doping. Based upon the calculated data base for the doping dependence on transparent ferromagnets, we have designed new devices of photo-induced ferromagnetic semiconductors. We have also designed brain-type memory and brain-type processor for the application of semiconductor spintronics and new devices by using the spin-glass to ferromagnetic transition.