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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >First principles study of the structural, mechanical, phonon, optical, and thermodynamic properties of half-Heusler (HH) compound NbFeSb
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First principles study of the structural, mechanical, phonon, optical, and thermodynamic properties of half-Heusler (HH) compound NbFeSb

机译：半霍斯勒（HH）化合物NbFeSb的结构，机械，声子，光学和热力学性质的首要原理研究

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摘要

We studied the structural, mechanical, phonon, optical and thermodynamic properties of MgAgAs-based NbFeSb compound by means of first-principles based on the density functional theory. The calculated lattice constant is in good agreement with the available experimental data. The electronic structure and corresponding density of states (DOS) were also calculated to give insight into the bonding mechanism and an indirect band gap was observed as similar to 1.77 eV, which is significantly higher than the previously reported one (0.529 eV). The elastic properties such as shear modulus, Young's modulus etc under pressure, up to 65 GPa, were analyzed. The phonon dispersion curves, one-phonon DOS, and optical properties were obtained. In addition, the thermodynamic properties such as heat capacity, Debye temperature etc of NbFeSb were calculated at various temperatures and pressures by applying the quasi-harmonic Debye model.
机译：我们基于密度泛函理论，通过第一性原理研究了基于MgAgAs的NbFeSb化合物的结构，力学，声子，光学和热力学性质。计算出的晶格常数与可用的实验数据非常吻合。还计算了电子结构和相应的态密度（DOS），以深入了解键合机理，并观察到间接带隙与1.77 eV相似，这明显高于先前报道的值（0.529 eV）。分析了在高达65 GPa的压力下的弹性特性，例如剪切模量，杨氏模量等。获得了声子色散曲线，单声子DOS和光学性质。此外，通过应用准谐波德拜模型，在各种温度和压力下计算了NbFeSb的热力学性质，如热容量，德拜温度等。

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