A detailed first-principles study of the structural, elastic, thermomechanical and optoelectronic properties of binary rare-earth tritelluride NdTe3

TL;DR

This study uses density functional theory to comprehensively analyze the structural, elastic, thermomechanical, and optoelectronic properties of NdTe3, revealing its potential as a thermal barrier coating material and its metallic, anisotropic behavior.

Contribution

It provides the first detailed theoretical investigation of elastic and thermomechanical properties of NdTe3, along with insights into its optical and electronic characteristics.

Findings

NdTe3 exhibits soft, ductile, and damage-tolerant mechanical behavior.

The material shows high reflectivity in the visible spectrum and high absorption in the ultraviolet.

Electronic structure indicates a metallic nature with signs of charge density wave phase.

Abstract

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 has been exploited to study various properties of NdTe3. The calculated elastic and thermomechanical parameters, which were 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 have been 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.