高压对Gd掺杂ZnO的电子结构和磁性影响研究

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G...

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

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.