Structural, Elastic, Electronic and Optical Properties of SrTMO(3) (TM = Rh, Zr) Compounds: Insights from FP-LAPW Study

The structural, mechanical, electronic and optical properties of SrTMO(3) (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 SrRhO(3) is ductile and SrZrO(3) is brittle in nature. The band structure and the density of states calculations with mBJ-GGA predict a metallic nature for SrRhO(3) and an insulating behavior for SrZrO(3). The optical properties reveal that both SrRhO(3) and SrZrO(3) are suitable as wave reflectance compounds in the whole spectrum for SrRhO(3) and in the far ultraviolet region (FUV) for SrZrO(3).