A Detailed First‐Principles Study of the Structural, Elastic, Thermomechanical, and Optoelectronic Properties of Binary Rare‐Earth Tritelluride NdTe3,Advanced Theory and Simulations

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A Detailed First‐Principles Study of the Structural, Elastic, Thermomechanical, and Optoelectronic Properties of Binary Rare‐Earth Tritelluride NdTe3
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2024-09-10 , DOI: 10.1002/adts.202400528
Tanbin Chowdhury ₁ , Borak Ur Rahman Rano ₁ , Ishtiaque M. Syed ₁ , Saleh Hasan Naqib ₂

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Rare‐earth tritellurides (RTe3) are popular for their charge density wave (CDW) phase, magnetotransport properties, and pressure‐induced superconducting state among other features. In this literature, Density functional theory is exploited to study various properties of NdTe3. The calculated elastic and thermomechanical parameters, which are hitherto untouched for any RTe3, uncover soft, ductile, highly machinable, and damage‐tolerant characteristics, as well as highly anisotropic mechanical behavior of this layered compound. Its thermomechanical properties make it a prospective thermal barrier coating material. Band structure, density of states, Fermi surfaces, and various optical functions of the material are reported. The band structure demonstrates highly directional metallic nature. The highly dispersive bands indicate very low effective charge carrier mass for the in‐plane directions. The Fermi surfaces display symmetric pockets, including signs of nesting, bilayer splitting among others, corroborating previous works. The optical spectra expose high reflectivity across the visible region, while absorption is high in the ultraviolet region. Two plasma frequencies are noticed in the optical loss function. The optical conductivity, reflectivity, and absorption reaffirm its metallic properties. The electronic band structure manifests evidence of CDW phase in the ground state.

中文翻译：

二元稀土三碲化物 NdTe3 的结构、弹性、热机械和光电性能的详细第一性原理研究

稀土三碲化物 (RTe3) 因其电荷密度波 (CDW) 相、磁输运特性和压力诱导超导态等特性而广受欢迎。在该文献中，利用密度泛函理论来研究 NdTe3 的各种特性。计算出的弹性和热机械参数是迄今为止任何 RTe3 都未曾触及的，揭示了这种层状化合物的柔软、延展、高度可加工和耐损伤的特性，以及高度各向异性的机械行为。其热机械性能使其成为一种有前景的热障涂层材料。报告了材料的能带结构、态密度、费米面和各种光学函数。能带结构表现出高度方向性的金属性质。高色散带表明面内方向的有效载流子质量非常低。费米表面显示出对称的口袋，包括嵌套、双层分裂等迹象，证实了之前的工作。光谱在可见光区域具有高反射率，而在紫外区域具有高吸收率。在光损耗函数中注意到两个等离子体频率。光导率、反射率和吸收率再次证实了其金属特性。电子能带结构显示了基态 CDW 相的证据。

更新日期：2024-09-10

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