| Heusler合金Li2AlX(X=Ga，In)的晶格动力学和电子特性 |
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| 作者姓名： | Emel Kilit Dogan Sinem Erden Gulebaglan |
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| 作者单位： | 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 |
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| 摘 要： | 本文计算了Heusler合金Li2AlGa和Li2AlIn的晶格参数、体积模量、体积模量的一阶导数、 电子能带结构、声子色散曲线和声子态密度，并与密度泛函理论中的广义梯度近似计算结果进行比较. 计算的晶格参数与文献有很好的一致性. 两个Heusler合金的电子能带结构表明它们是半金属结构. 并利用声子色散曲线和声子密度图研究Heusler合金晶格动力学. Li2AlGa和Li2AlIn Heusler合金在基态呈现动力学稳定.
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| 关 键 词： | Li2AlGa，Li2AlIn，Heusler合金，电子特性，动力学性质 |
| 收稿时间： | 2020/8/28 0:00:00 |
Lattice Dynamics and Electronic Properties of Heusler Alloys Li2AlX (X=Ga, In): A Comparison Study |
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| Emel Kilit Dogan,Sinem Erden Gulebaglan.Lattice Dynamics and Electronic Properties of Heusler Alloys Li2AlX (X=Ga, In): A Comparison Study[J].Chinese Journal of Chemical Physics,2021,34(2):173-178. |
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| Authors: | Emel Kilit Dogan Sinem Erden Gulebaglan |
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| Institution: | Department of Physics, Van Yuzuncu Yil University, 65080 Van, Turkey; Department of Electricity and Energy, Van Vocational School, Van Yuzuncu Yil University, Van 65080, Turkey |
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| Abstract: | The lattice parameters, bulk modulus, first derivative of the bulk modulus, electronic band structures, phonon dispersion curves and phonon density of states calculations for Li2AlGa and Li2AlIn 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 Li2AlGa and Li2AlIn Heusler alloys are dynamically stable in the ground state. |
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| Keywords: | Li2AlGa Li2AlIn Heusler alloys Electronic properties Dynamic properties |
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