Quantum density functional theory studies of structural, elastic, and opto-electronic properties of ZMoO₃ (Z = Ba and Sr) under pressure

Abstract

In continuation of our recent report on molybdates [Appl. Phys. A 124, 44 (2018)], the structural, electronic, elastic, and optical properties of ZMoO3 (Z = Ba and Sr) molybdates are investigated under pressure (10 GPa–50 GPa) comprehensively by deploying the density functional theory. Our investigations show that the studied compounds exhibit stable cubic phase with metallic attributes. The thermodynamic parameters such as enthalpy of formation, Debye, and melting temperatures of the compounds are observed to increase with pressure. While the Grüninsen parameter and the coefficient of super-plastic deformation decrease as the pressure increases. Mechanical properties elucidate an increase in measured values of hardness, bulk, shear, and youngʼs moduli with pressure. Our results suggest that the studied compounds are useful in high pressure optoelectronic devices. The optical properties of BaMoO3 (BMO) and SrMoO3 (SMO) are computed for the radiation of up to 35 eV. The present compounds show beneficial optical applications in the anti-reflection coating, lenses, and the high avoiding solar heating applications in the variant applied pressure.

Theoretical occurrence of quantized chemistry of conduction mechanism in layered perovskite for the application of Resistive Random Access Memory devices

“…A comprehensive insight into dopant-based nonvolatile RS phenomena has been provided by calculating electronic (band structure and density of states [DOS], isosurface charge density plots, integrated charge density [ICD] plots, and Badar charge analysis), and optical properties. The frequency-dependent (ɷ) complex dielectric function [ε(ω) = ε 1 (ω) + ίε 2 (ω)] has been calculated by following the method described in Reference [39]. The complex dielectric function explored the remaining photosensitive properties like refractive index and optical conductivity using the relations found in Reference [39][40][41].…”

“…The frequency-dependent (ɷ) complex dielectric function [ε(ω) = ε 1 (ω) + ίε 2 (ω)] has been calculated by following the method described in Reference [39]. The complex dielectric function explored the remaining photosensitive properties like refractive index and optical conductivity using the relations found in Reference [39][40][41].…”

Ab initio study of structural, electronic, thermo-elastic and optical properties of Pt3Zr intermetallic compound

“…The complex dielectric function ε (ω) is known to determine the material response to the electromagnetic field and consists of two parts: ε (ω) = ε 1 (ω) + iε 2 (ω). The imaginary part ε 2 (ω) describes the material's absorption behavior and related to the electronic band structure as follows: [64][65][66][67]…”

Synergistically investigating the structural, magnetic, opto-electronic, and thermo-elastic traits of LaFe1−xNixO3 for novel electronic applications

“…These compounds have been extensively studied due to novel applications in power generation, fuel cells, spintronics, actuators, magnetic sensors, super-strong composite alloys, supercapacitors, high-pressure optical and magnetic sensors, piezoelectric sensors, and radiation tracers [1][2][3]. Through experiments and theoretical findings, it has been found that most of the aforementioned applications are found in those perovskites that exhibit a multiferroic nature [4][5][6][7] and have a wide band gap of 1.5-3.0 eV, thus serving as good absorbers for solar cells and photochemical applications [8][9][10][11]. Moreover, some of the perovskite compounds have a halfmetallic nature, which allows for their use in useful optical applications in different energy ranges [12,13].…”