Density functional simulation of theBaZrO3(011) surface structure

Eugene Heifets, Justin Ho, Boris Merinov
2007 Physical Review B  
The atomic structure and charge redistribution of different terminations of BaZrO 3 ͑011͒ surfaces have been studied using density functional simulations. We found that the O-terminated ͑011͒ flat surface had the smallest cleavage energy among ͑011͒ surfaces, but this value was still twice as large as for the formation of a pair of complimentary ͑001͒ surfaces. The density functional calculations allowed us to estimate the excess surface Gibb's free energy and to compare stability of different
more » ... ility of different ͑011͒ surfaces as a function of chemical environment. In addition, we compared stability of BaZrO 3 ͑011͒ surfaces with respect to BaZrO 3 ͑001͒ surfaces. Within boundaries, where BaZrO 3 does not decompose, only the Ba-and O-terminated ͑011͒ surfaces appeared to be stable. However, if ͑001͒ surfaces are also taken into consideration, the BaO-terminated ͑001͒ surface is the only stable surface among all considered ͑001͒ and ͑011͒ surfaces.
doi:10.1103/physrevb.75.155431 fatcat:mjzbbaid4jgxdbxd5adur6lgqy