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.

عنوان المؤتمر

"AEM 2018' Advanced Energy Materials

دولة المؤتمر

المملكة المتحدة

تاريخ المؤتمر

10 سبتمبر، 2018 - 12 سبتمبر، 2018

راعي المؤتمر

University of Surry