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.
Highlights
Perovskite structure solids are of great interest in materials science due to their simple crystal structure and their different unique properties such as ferromagnetism, ferroelectricity, superconductivity, thermoelectricity and colossal magneto resistance [1]
We found that the SrRhO3 compound has a metallic nature within both BPE-generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ)-GGA approaches, while SrZrO3 is found to be an insulator within mBJ-GGA, while it is a wide energy band gap semiconductor within Perdew-Burke-Ernzerhof–generalized gradient approximation (PBE-GGA)
By analyzing the B/S ratio and Poisson’s ratio, we found that SrRhO3 has a ductile nature, while SrZrO3 has brittle nature
Summary
Perovskite structure solids are of great interest in materials science due to their simple crystal structure and their different unique properties such as ferromagnetism, ferroelectricity, superconductivity, thermoelectricity and colossal magneto resistance [1]. In 2016 and 2017, Ali and Rahaman [13,14] used the pseudo potential method integrated in CASTEP code [15] to study the structural, elastic, electronic and optical properties of SrTMO3 (TM = Rh, Mo, Ti, Zr, V) compounds of cubic perovskite. They predicted that SrTiO3 , SrZrO3 and SrVO3 have a brittle nature, while SrMoO3 and SrRhO3 have a ductile nature. The motivation of this work is to improve the calculations and to provide some additional information to the features of SrZrO3 and SrRhO3 compounds using the all electron method (FP-LAPW)
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