高压对Gd掺杂ZnO的电子结构和磁性影响研究  

Effect of high pressure on electronic structure and magnetic properties of Gd doped ZnO

作　　者：宋永 赵晓雨 SONG Yong;ZHAO Xiaoyu(College of Electronic Infermation and Automation, Aba Teachers University, Wenchuan 623002, China;Institute of Applied Physics, Aba Teachers University, Wenchuan 623002, China)

机构地区：[1]阿坝师范学院电子信息与自动化学院,四川汶川623002 [2]阿坝师范学院应用物理研究所,四川汶川623002

出　　处：《功能材料》2021年第3期3164-3169,共6页Journal of Functional Materials

基　　金：四川省教育厅重点基金资助项目(18ZA0004);阿坝州应用技术研究与开发资金资助项目(19YYJSYJ0087)。

摘　　要：压力可以作用于物质的晶体结构内部,影响并改变物质整体性质。为进一步探究高压对Gd掺杂ZnO试样的电子结构及磁性影响,运用金刚石对顶砧压机和Materials Studio4.4软件包中的CASTEP运算程序,完成高压实验制备工作;利用基于密度泛函理论的第一性原理计算高压作用下Gd掺杂ZnO试样内部分子的变化情况,并对Gd掺杂ZnO试样进行了XRD衍射分析。结果表明,第一性原理计算中利用赝势运算获得的本征能量与价电子波函数和实际值是相等的;Gd掺杂进ZnO试样后,随压强持续增大,ZnO衍射峰会向高衍射角转移,且试样每个峰值均呈现下降趋势,试样的电子结构会产生晶粒碎化反应,使得波谱的衍射峰向高衍射角转移;不同高压对Gd掺杂ZnO试样的铁磁性产生影响,适当高压处理可增强材料的铁磁性,但压力超出一定值后,材料磁性能出现下降。Pressure can act on the inside of the crystal structure of matter and affect and change the overall properties of matter.In order to further explore the effect of high pressure on the electronic structure and magnetic properties of Gd doped ZnO samples,diamond anvil press and CASTEP program in Materials Studio 4.4 software package are used to complete the high-pressure experimental preparation work.The first principles based on density functional theory(DFT)is used to calculate the changes of internal molecules in Gd doped ZnO samples under high pressure and the XRD diffraction analysis of Gd doped ZnO samples is carried out.The results show that in the first principle calculation,the intrinsic energy obtained by pseudo potential operation is equal to the valence electron wave function and the actual value.After Gd doped into ZnO samples,with the increasing of pressure,the diffraction peak of ZnO shifts to high diffraction angle,and each peak value of the sample shows a downward trend.The electronic structure of the sample would produce grain fragmentation reaction,which makes the diffraction peak of the spectrum transfer to the high diffraction angle.The ferromagnetism of Gd doped ZnO samples is affected by different high pressures.Proper high pressure treatment could enhance the ferromagnetism of the materials,but when the pressure exceeds a certain value,the magnetic properties of the materials decrease.

关 键 词：高压处理 Gd掺杂ZnO 电子结构 磁性影响 第一性原理 

分 类 号：O471[理学—半导体物理]