First-principles study on electronic, mechanical, and optical properties of pressure-induced vanadium-based perovskite KVO3

Abstract

Vanadium-based compounds exhibit a variety of excellent characteristics due to their variable oxidation states. In this study, Density Functional Theory (DFT) is performed to investigate the structural, electronic, mechanical, and optical properties of KVO3 under high pressure. The thermodynamical and mechanical stabilities under high pressure are probed by the negative value of formation enthalpy and Born-mechanical stability criteria, respectively. KVO3 displays a nearly metallic nature in both pressurized and unpressurized systems owing to its remarkably narrow band gap. Furthermore, a positive pressure coefficient of the band gap is revealed from electronic properties. A lower effective mass value for charge carriers indicates KVO3's suitability for optoelectronic applications. The mechanical properties indicate that increasing pressure results in a slight increase in elastic constants, elastic moduli, hardness, and machinability index. Additionally, it has been disclosed that it is capable of enduring localized plastic deformation and fracturing under intense pressure in a prospective application. The calculations of the complex dielectric function, absorption, reflectivity, conductivity, refractive index, and loss function for KVO3 with and without pressure reveal a substantial behavior change. The absorption edge exhibits a significant blue shift with the applied pressure. The high peaks in the UV region suggest that it can be used in UV detectors and anti-reflection coatings. The refractive index shows promising application in waveguides.