Density functional simulation of the BaZrO3 (011) surface structure
نویسنده
چکیده
The atomic structure and charge redistribution of different terminations of BaZrO3 011 surfaces have been studied using density functional simulations. We found that the O-terminated 011 flat surface had the smallest cleavage energy among 011 surfaces, but this value was still twice as large as for the formation of a pair of complimentary 001 surfaces. The density functional calculations allowed us to estimate the excess surface Gibb’s free energy and to compare stability of different 011 surfaces as a function of chemical environment. In addition, we compared stability of BaZrO3 011 surfaces with respect to BaZrO3 001 surfaces. Within boundaries, where BaZrO3 does not decompose, only the Baand O-terminated 011 surfaces appeared to be stable. However, if 001 surfaces are also taken into consideration, the BaO-terminated 001 surface is the only stable surface among all considered 001 and 011 surfaces.
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