用第一性原理研究AlCu_2Ti晶体的电子结构(英文)  

The ab Initio Calculation of the L2_1 Structure AlCu_2 Ti Alloy

作　　者：付宏志[1] 彭枫[2] 陈东[3] 高涛[1] 程新路[1] 杨向东[1] 

机构地区：[1]四川大学原子分子物理研究所,成都610065 [2]洛阳师范学院物理系,洛阳471022 [3]信阳师范学院物理系,信阳464000

出　　处：《四川大学学报（自然科学版）》2006年第6期1317-1321,共5页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(10376021,10274055);博士点基金(20020610001)

摘　　要：用广义梯度近似密度泛函和全势能线性缀加平面波方法,研究了AlCu2Ti的电子结构.结果表明,总的态密度不仅依赖于过渡金属的位置,而且过渡金属的dDOS在价电子的杂化中起着关键作用.铝的3s态被排斥远离费米能级,铝的3p态比d态更扩展.总的态密度由铝的3p态调节,并且在电子间的相互作用中,铝的3p态比d态更敏感.特别地,AlCu2Ti表现出较平的DOS和弱的金属性.The electronic structures of the ternary （Hume-Rothery） L21-phase compound AlCu2Ti are calculated by first-principles using full potential linearized augmented plane wave （FLAPW） method with the generalized gradient approximation （GGA）. The results show that the total DOS depends strongly on the positions of TM atoms, and the TM d DOS plays a crucial role in hybridization with other element valence electrons. However, the Al 3s states are repelled far away from the Fermi energy, and the Al 3d states are far more extended-like in the character than the d states. Furthermore, the total DOSs in are modulated by Al 3p states and the Al 3p states are more sensitive than d states to change in the electronic interactions. Especially, the AlCu2Ti has more particular flat total DOS than the others, and shows the poor metallic character.

关 键 词：广义梯度近似密度泛函 全势能线性缀加平面波方法 DOS 费米能级 态密度 

分 类 号：O731[理学—晶体学]