Fe掺杂SnO2稀磁半导体超精细场计算和磁性研究

项目名称： Fe掺杂SnO2稀磁半导体超精细场计算和磁性研究

项目编号： No.11305271

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 张乔丽

作者单位： 中国原子能科学研究院

项目金额： 24万元

中文摘要： 稀磁半导体能同时利用电子的电荷和自旋特性，具有半导体材料和磁性材料的双重特性，将信息处理与存储融合在一起，是一种非常具有广泛应用前景的新颖半导体材料，也是目前自旋电子学相关器件材料研究中的热点。具有高居里转变温度的Fe掺杂SnO2稀磁半导体研究也受到极大重视。然而理论上和实验上稀磁半导体磁性起源有很大争议。本项目采用基于密度泛函理论的线性缀加平面波的全电子方案的第一性原理程序计算不同体系的Fe掺杂SnO2 稀磁半导体的微观电子结构和超精细场（包括电场梯度和磁超精细场）。有望在国际上首次结合超精细相互作用的穆斯堡尔谱和扰动角关联测量分析确定Fe掺杂SnO2基稀磁半导体的磁性起源。

中文关键词： 超精细相互作用；第一性原理；Wien2K；Fe掺杂SnO2稀磁半导体；

英文摘要： Magnetic semiconductor can simultaneously use spin and the electronic charge, which has dual characteristic of semiconductor materials and magnetic materials and merge information processing and storage into together. This material is a novel semiconductor material with very broad application prospects and is also the key material in the investigation of spintronics. The origin of magnetism in Fe doped SnO2 diluted magnetic semiconductor has much controversial in theory and experiment. This proposal will adopt the first principle code implementation of the full-potential linearized-augmented-plane-wave (FLAPW) method in the framework of density functional theory (DFT) to calculate micro-structures and the hyperfine fields including electric field gradient and magnetic hyperfine field of the Fe doped SnO2 diluted magnetic semiconductors. This proposal is expected to identify the origin of the magnetism of the Fe doped SnO2 diluted magnetic semiconductors combined calculation results with the M?ssbauer measurement and perturbed angular correlation measurement for the first time.

英文关键词： Hyperfine interaction；the first principles；Wien2K；Fe doped SnO2 diluted magnetic semiconductor；