CAJ | 학술논문

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。
채용기우평면파안세법적제일성원리방법,대EuX적능대결구、태밀도화탄성진행료연구。발현사충화합물재역학성질방면상도시은정적,기중EuO구유최저적능량,병차EuO구유최소적체적、최대적체탄모량화전절모량、이급최대적양씨모량,표명타시일충겁난압축적재료。통과대우타문결구적우화획득타문적능대결구도,종이발현EuO시자성금속이외,기타삼충도시간접대극적자성반도체。통과대비발현EuO적성질여기타삼충화합물차이비교대;기원인가능시유우EuX지간적건장적차별조성적。수착원자서수적증가,X원자적반경변대,Eu-X적건장증가。사충화합물도구유철자성。
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.