EuX(X=S、Se、Te、O)电子结构及弹性的第一性原理研究  

作　　者：段国玉[1] 

机构地区：[1]鹤壁职业技术学院,河南鹤壁458030

出　　处：《科技资讯》2012年第8期4-5,共2页Science & Technology Information

摘　　要：采用基于平面波赝势法的第一性原理方法,对EuX的能带结构、态密度和弹性进行了研究。发现四种化合物在力学性质方面上都是稳定的,其中EuO具有最低的能量,并且EuO具有最小的体积、最大的体弹模量和剪切模量、以及最大的杨氏模量,表明它是一种极难压缩的材料。通过对于它们结构的优化获得它们的能带结构图,从而发现EuO是磁性金属以外,其它三种都是间接带隙的磁性半导体。通过对比发现EuO的性质与其它三种化合物差异比较大;其原因可能是由于EuX之间的键长的差别造成的。随着原子序数的增加,X原子的半径变大,Eu-X的键长增加。四种化合物都具有铁磁性。This topic is the theoretical research of EuX on the electronic band structure,state density and elastic constants,based on the plane of pseudo--potential method for EuX packages. Found in four kinds of compounds in mechanical properties are stable,EuO has the lowest energy,and has the smallest volume,the largest body elastic modulus and shear modulus,as well as the biggest young modulus,indicates that it is an extremely difficult to compress the materials.Through optimization of structure for them for their band structure,which is found outside the metal magnetic EuO,the other three were indirectly bandgap magnetic semiconductor. Through the comparison of the nature of EuO and other three comPOunds found some bigger differences,It may be due to the differences between bond length of EuX.With the increase of atomic number of atoms,The radius of the atoms X become big,and bond length of EuX increase.Four compounds are ferromagnetic.

关 键 词：第一性原理 稀土化合物 弹性常数 

分 类 号：O46[理学—电子物理学]