Materials, Vol. 11, Pages 2057: Structural, Elastic, Electronic and Optical Properties of SrTMO3 (TM = Rh, Zr) Compounds: Insights from FP-LAPW Study (Materials)

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.