Structural study of Ca doped barium titanate

摘要: Abstract Both the combined structural refinement and geometry energy calculation based on quantum mechanics were applied to determine site preference occupancies of Ca atom as a dopant in Ca-doped BaTiO 3 prepared by hydrothermal process. Of possible models cation disorder anion vacancy, best result was obtained from model, which atoms co-substituted for Ba Ti atoms, vacancies two O sites created charge compensation due substitution 2+ ions 4+ ions. The model proposed verified virtual crystal approximation method dealing with first principle calculation. final weighted R -factor goodness-of-fit both data 6.78% 1.42%. distributed over 0.086(2) at 0.027(2) site, O(1) O(2) 0.011(2) 0.019(2), respectively.