Synthesized inverse-perovskites Sc3InX (X = B, C, N): A theoretical investigation

TL;DR

This study uses first-principles DFT calculations to explore the mechanical, thermodynamic, and optical properties of synthesized inverse-perovskites Sc3InX (X = B, C, N), revealing their brittleness, covalent bonding nature, and optical reflectivity characteristics.

Contribution

It provides the first theoretical analysis of optical functions and detailed property predictions for Sc3InX inverse-perovskites, expanding understanding of their potential applications.

Findings

All compounds are brittle with high Peierls stress.

Strong covalent bonds between Sc and X atoms.

High reflectivity in IR-UV regions up to ~12.3 eV.

Abstract

We present first-principles density functional theory (DFT) investigations of mechanical, thermodynamic and optical properties of synthesized inverse-perovskites Sc3InX (X = B, C, N). The elastic constants at zero pressure and temperature are calculated and the anisotropic behavior of the compounds is illustrated. All the three materials are shown to be brittle in nature. The computed Peierls stress, approximately 3 to 5 times larger than of a selection of MAX phases, show that dislocation movement may follow but with much reduced occurrences compared to these MAX phases. The Mulliken bonding population and charge density maps show stronger covalency between Sc and X atoms compared with Sc-Sc bond. The Vickers hardness values of Sc3InX are predicted to be between 3.03 and 3.88 GPa. The Fermi surfaces of Sc3InX contain both hole- and electron-like topology which changes as one replaces B with C or N. The bulk modulus, specific heats, thermal expansion coefficient, and Debye temperature are calculated as a function both temperature and pressure using the quasi-harmonic Debye model with phononic effects. The results so obtained are analysed in comparison to the characteristics of other related compounds. Moreover optical functions are calculated and discussed for the first time. The reflectivity is found to be high in the IR-UV regions up to ~ 10.7 eV (Sc3InB, Sc3InC) and 12.3 eV (Sc3InN), thus showing promise as good coating materials. Keywords: Sc3InX, Mechanical properties; Fermi surface; Quasi-harmonic Debye model; Thermodynamic properties; Optical properties