Inverse－Heusler合金Ti2Co1－xNixGa的磁性和半金属性

摘要

利用第一性原理计算了Inverse－Heusler合金Ti2Co1－xNixGa的半金属性、磁性和电子性质.计算结果表明Ti2Co1－xNixGa的原胞总磁矩和晶格常数随着x的增加而增加.由于过渡金属原子之间的直接杂化和sp电子的调节,原胞总磁矩和晶格常数随掺杂浓度x的改变而改变,并与Slater Pauling规则形成一定的差异.当Ni的掺杂浓度x ＝0.5时,Ti2Co1－xNixGa合金的费米面在自旋向下带隙的中间位置,因而可以判定Ti2Co0.5Ni0.5Ga将具有最佳的半金属稳定性.%The half－metallic,magnetic and electronic properties were studied using density functional theory.The results show that the magnetic moment and lattice constants increase with the increase of x,which is slightly different from Slater Pauling rules owing to the direct hybridization between transition metal atoms and the influ-ence of sp electrons.The Fermi level of Ti2Co0.5Ni0.5Ga is just situated the middle of the minority－spin band gap,indicating the most stable half－metallic behavior.