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 thestructuralproperties. Moreover, themodified Becke-Johnson(mBJ)approximationwas also employed for the electronic properties. The calculated lattice constants are in good agreement withtheavailableexperimentalandtheoreticalresults. Theelasticconstantsandtheirderivedmoduli reveal that SrRhO3 is ductile and SrZrO3 is brittle in nature. The band structure and the density of statescalculationswithmBJ-GGApredictametallicnatureforSrRhO3 andaninsulatingbehaviorfor 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.

Conference Title

"AEM 2018' Advanced Energy Materials

Conference Country

United Kingdom

Conference Date

Sept. 10, 2018 - Sept. 12, 2018

Conference Sponsor

University of Surry