Effect of hydrostatic pressure on structural and opto-electronic properties for barium based oxide perovskite

Abstract

In this study, the effects of hydrostatic pressure ranges from 0 Gpa to 20 Gpa on detailed pressure induced computations of Barium Zirconate BaZrO3, including initial geometry optimization, energy minimization calculations, total energy values, lattice parameters, energy band gaps (Eg), optical and elastic constants are reported. All subjected computational results are collected by applying Local Density Approximation functional proposed by Ceperley-Alder and reformulated by Perdew-Zunger (LDA-CAPZ) using Cambridge Serial Total Energy Package (CASTEP) module under the formulation of Density Function Theory (DFT). The reduced nature of cell volume as well as lattice constants confirm the structural compressibility of BaZrO3 under the application of applied pressure. Increasing bulk modulus values indicate maximum structural stiffness of BaZrO3 under applied pressure. The collected values are compared with available theoretical and experimental parameters. The investigated band structures predict direct bandgap of BaZrO3, that increase under the influence of applied pressure which tend to increase all optoelectronic behavior. So, the current investigation signifies, that these calculations provide a baseline for new researchers to establish further pressure investigations and could be helpful for the uses of BaZrO3 in optoelectronic applications.

Ab-initio investigation of Structural, Opto-Electronic and Thermodynamic properties of ZnAl 2 Se 4 for photovoltaic applications

“…The entire calculations were executed within DFT framework by using Wien2k code self-consistent FP-LAPW method to solve Kohn-Sham equations [12][13][14][15]. The exchange and correlation potentials employed in Density Functional Theory (DFT) were calculated using Local Density approximation (LDA), Generalized Gradient Approximation (GGA) method, and modi ed Becke-Johnson (mBJ) potential [16][17].…”

Structural, Elastic and Mechanical Properties of Cubic Perovskite Materials

“…In this paper, DFT is used to evaluate structural, elastic, and mechanical properties of rubidium-based cubic perovskites material RbMF 3 where M = V, Mn, Fe, Co, Ni, Cu, and Zn. The entire calculations were executed by using Wien2k code self-consistent full-potential linearized augmented plane wave method within DFT framework to solve Kohn-Sham equations (Blonco et al, 2004;Erum et al, 2022;Yang et al, 2014;Tran & Blaha, 2009). The exchange and correlation potentials employed in DFT were calculated using local density approximation and generalized gradient approximation (GGA) method (Erum et al, 2022;Tran & Blaha, 2009).…”

Ab-initio investigation of structural, opto-electronic, and thermodynamic properties of ZnAl2Se4 for photovoltaic applications

“…The entire calculations were executed within DFT framework by using Wien2k code self-consistent FP-LAPW method to solve Kohn-Sham equations [12][13][14][15]. The exchange and correlation potentials employed in Density Functional Theory (DFT) were calculated using Local Density approximation (LDA), Generalized Gradient Approximation (GGA) method, and modi ed Becke-Johnson (mBJ) potential [16][17].…”