Structural, Elastic, Electronic and Optical Properties of SrTMO3 (TM = Rh, Zr) Compounds: Insights from FP-LAPW Study

Abstract

The structural, mechanical, electronic and optical properties of SrTMO3 (TM = Rh, Zr) compounds are investigated by using first principle calculations based on density functional theory (DFT). The exchange-correlation potential was treated with the generalized gradient approximation (GGA) for the structural properties. Moreover, the modified Becke-Johnson (mBJ) approximation was also employed for the electronic properties. The calculated lattice constants are in good agreement with the available experimental and theoretical results. The elastic constants and their derived moduli reveal that SrRhO3 is ductile and SrZrO3 is brittle in nature. The band structure and the density of states calculations with mBJ-GGA predict a metallic nature for SrRhO3 and an insulating behavior for SrZrO3. The optical properties reveal that both SrRhO3 and SrZrO3 are suitable as wave reflectance compounds in the whole spectrum for SrRhO3 and in the far ultraviolet region (FUV) for SrZrO3.

RETRACTED: SrFexNi1−xO3−δ Perovskites Coated on Ti Anodes and Their Electrocatalytic Properties for Cleaning Nitrogenous Wastewater

“…Perovskites, as bimetallic oxides (ABO 3 ), can be used as the anodic coating in electrocatalytic processes due to their low cost, abundance, and easy modification [12,13]. In the band structure of perovskite, the conduction band is determined by the 3d orbit of the B-site element [14].…”

Investigations of structural, electronic and optical properties of TM-GaO3 (TM = Sc, Ti, Ag) perovskite oxides for optoelectronic applications: a first principles study

“…The electromagnetic [14], structural, magnetic and optical properties have extensively been discussed in SrRuO 3, XAlO 3 (X=Cs, Rb, K) [15]. Theoretical investigation on SrRhO 3 had revealed its ductile and metallic nature while SrZrO 3 has been reported as insulator and brittle in nature [16]. The structural, elastic and thermodynamic properties of SrTiO 3 are presented by Benyettou et al [17].…”

Accurate and Efficient Approximate Quasiparticle DFT‐1/2 Band Structure Calculations of Transition Metal Oxide Perovskites

“…TMO [12,13,[28][29][30][31][32] , as well as other less expensive exchange correlation potentials were applied as modified Becke-Johnson (mBJ) [33][34][35][36] and exact-exchange (EXX). [37] None of them results in a full agreement to the experimental data for all TMO, showing the great challenge of achieving accurate electronic structure calculations for these materials.…”

“…Another commonly used approach is the hybrid functional, available in different formulations, such as HSE, B3LYP, and PBE0, less demanding than GW, but also computationally more expensive than the standard DFT. Several works applied it to TMO [ 12,13,28–32 ] , as well as other less expensive exchange correlation potentials were applied as modified Becke–Johnson (mBJ) [ 33–36 ] and exact‐exchange (EXX). [ 37 ] None of them results in a full agreement to the experimental data for all TMO, showing the great challenge of achieving accurate electronic structure calculations for these materials.…”