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

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. This article explores various bulk properties of a novel Charge Density Wave (CDW) compound using Density Functional Theory. Simulation illustrates that NdTe3 has the potential for use in engineering and optical applications. This layered compound shows extreme anisotropy in elastic and electronic features. Fermi surfaces and other results in this paper exhibit evidence of a CDW phase.