Investigation of Structural, Electronic, and Dynamic Properties of Half‐Heusler Alloys XCuB (X = Ti, Zr) by First Principles Calculations,Crystal Research and Technology

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Investigation of Structural, Electronic, and Dynamic Properties of Half‐Heusler Alloys XCuB (X = Ti, Zr) by First Principles Calculations
Crystal Research and Technology ( IF 1.5 ) Pub Date : 2020-11-30 , DOI: 10.1002/crat.202000116
Sinem Erden Gulebaglan ₁ , Emel Kilit Dogan ₂

Affiliation

In order to find out the structural, electronic, and dynamic properties of TiCuB and ZrCuB half‐Heusler alloys, density functional theory within the generalized gradient approximation is used by Quantum Espresso package program. The lattice parameters, bulk modulus, first derivation of bulk modulus, electronic band structure, phonon dispersion curves, and phonon density of states are calculated for both half‐Heusler alloys. Electronic band structure plots exhibit that these alloys are in semiconductor structure. Dynamic properties are investigated using a density functional perturbation theory. Phonon dispersion curves show that TiCuB and ZrCuB are dynamically stable alloys. Only the calculated lattice parameters can be compared with the literature, and it is noticed that they are in a good agreement. The rest of the obtained results cannot be compared with the literature since these calculations are performed for the first time in the literature with this study.

中文翻译：

用第一性原理研究半霍斯勒合金XCuB（X = Ti，Zr）的结构，电子和动力学特性

为了找出TiCuB和ZrCuB半霍斯勒合金的结构，电子和动力学特性，Quantum Espresso封装程序使用了广义梯度近似中的密度泛函理论。计算了两种半霍斯勒合金的晶格参数，体积模量，体积模量的一阶导数，电子能带结构，声子弥散曲线和状态的声子密度。电子能带结构图显示这些合金处于半导体结构中。动态特性使用密度泛函微扰理论进行研究。声子色散曲线表明，TiCuB和ZrCuB是动态稳定的合金。只能将计算出的晶格参数与文献进行比较，并且注意到它们具有良好的一致性。

更新日期：2021-01-07

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