Lattice Dynamics and Electronic Properties of Heusler Alloys Li_(2)AlX(X=Ga,In):A Comparison Study  

Heusler合金Li_(2)AlX(X=Ga,In)的晶格动力学和电子特性

作　　者：Emel Kilit Dogan Sinem Erden Gulebaglan Emel Kilit Dogan;Sinem Erden Gulebaglan(土耳其Van Yuzuncu Yil大学物理系,凡城65080;土耳其Van Yuzuncu Yil大学凡城职业学校电力与能源系,凡城65080)

机构地区：[1]Department of Physics,Van Yuzuncu Yil University,65080 Van,Turkey [2]Department of Electricity and Energy,Van Vocational School,Van Yuzuncu Yil University,Van 65080,Turkey

出　　处：《Chinese Journal of Chemical Physics》2021年第2期173-178,I0001,共7页化学物理学报（英文）

摘　　要：The lattice parameters,bulk modulus,rst derivative of the bulk modulus,electronic band structures,phonon dispersion curves and phonon density of states calculations for Li_(2)AlGa and Li_(2)AlIn Heusler alloys are performed and compared in this study using density functional theory within the generalized gradient approximation.Computed lattice parameters display a good agreement with the literature.Obtained electronic band structures of both Heusler alloys show that they are in semi-metallic structure.Phonon dispersion curves and the phonon density of states graphs are also obtained in order to study the lattice dynamics of these Heusler alloys.It is noticed that Li_(2)AlGa and Li_(2)AlIn Heusler alloys are dynamically stable in the ground state.

关 键 词：Li_(2)AlGa Li_(2)AlIn Heusler alloys Electronic properties Dynamic properties 

分 类 号：TG113[金属学及工艺—物理冶金]