Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites

Matthew T. Curnan, John R. Kitchin
  • The Journal of Physical Chemistry C, December 2014, American Chemical Society (ACS)
  • DOI: 10.1021/jp507957n

What properties affect oxygen vacancy formation in perovskites?

What is it about?

The energy required to create an oxygen vacancy defect in a metal oxide varies with the composition of the oxide, and the oxide crystal structure. When calculating the oxygen vacancy formation energy, there is an additional dependence on the method used for the calculation, and on approximations made to make the calculations feasible. This work explores the effects of those approximations, and shows which ones are important, and which ones are not.

Why is it important?

Computation is increasingly used to predict materials properties. However, not all computations are equal. There tends to be a tradeoff in accuracy and computational expense, and consequently approximations are made to make computations feasible, and presumably "accurate enough". This systematic investigation of how the approximations may lead to different conclusions illustrates the need for careful interpretation of computational results.

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The following have contributed to this page: Professor John R Kitchin