三元化合物ZnVSe_2半金属铁磁性的第一性原理计算

First principles study on half-metallic ferromagnetism of ternary compounds ZnVSe

采用基于密度泛函理论(DFT)框架下的第一性原理平面波赝势(PWP)方法,结合广义梯度近似(GGA),对三元化合物ZnVSe2晶体的电子结构进行了计算,分析了ZnVSe2晶体自旋极化的能带结构、电子态密度、电荷布居、磁矩等.计算结果表明,三元化合物ZnVSe2会产生自旋极化状态,能带结构和态密度显示为半金属特征,表现出显著的铁磁性行为,具有高达近100%的传导电子自旋极化率,其半金属能隙为0.443eV,理论预测其可能是一种具有一定应用潜能的自旋电子学材料.本文结果可望为实验中合成及制备这种半金属铁磁体提供一定的理论依据.

We have calculated the electronic structure of ZnVSe2 by the method of first-principles plane wave pseudopotential（PWP） with density functional theory（DFT） combined with generalized gradient approximation（GGA）,such as spin polarized energy band structure,density of states,Mulliken population,magnetic moments and so on.The calculation results show that ternary compound ZnVSe2 is a half-metallic ferromagnet that shows significant ferromagnetism,its halfmetallic energy band gap reaches 0.443 eV.The electron spin polarization is as high as almost 100%,and therefore,ZnVSe2 may be a useful material for spintronics.