Abstract
Atomistic computer simulation techniques based on energy minimizationprocedures are utilized for the structural investigation of perovskite-typeSmCoO3. Areliable potential model is derived which reproduces both cubic as well as orthorhombic phases ofSmCoO3. We observe a negative chemical pressure induced structural phase transformation fromdistorted perovskite (orthorhombic) to perfect perovskite (cubic) due to the substitution ofSr2 + atthe Sm3 + sites. However, external hydrostatic pressure shows isotropic compression and nopressure-induced structural transformation is observed up to 100 GPa. To maintain theelectroneutrality of the system, charge compensation is through oxygen vacancies whichresults in the brownmillerite-type structure. A defect model is proposed, which is consistentwith experimental results. The solution energies for divalent and trivalent cations are alsocalculated. These results show that the cations having ionic radii less than 0.75 Å will occupythe Co sites and those with ionic radii larger than 0.75 Å will substitute at the Sm sites.
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