Interplay between strain and oxygen vacancies in lanthanum aluminate

TitleInterplay between strain and oxygen vacancies in lanthanum aluminate
Publication TypeUnpublished
Year of Publication2012
AuthorsSayre JD, Delaney KT, Spaldin NA
Date Published02/2012
KeywordsCNSI, CSC, FBNS01, NSF

We evaluate the interplay between epitaxial strain and oxygen vacancy formation in the perovskite-structure oxide lanthanum aluminate, LaAlO{\$}{\_}3{\$}. Using density functional theory within the GGA{\$}+U{\$} approximation we calculate the dependence of the oxygen vacancy formation energy on the biaxial strain conditions. We find that the change in formation energy with strain is negligible over the range of strain values usually accessible through coherent epitaxial growth. Our findings suggest that experimental reports of different oxygen vacancy concentrations in strained films result from extrinsic factors, or from other impurities such as defect complexes.

MRI R2 (CNS-0960316), CSC