A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2017; you can also visit the original URL.
The file type is
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 differentdoi:10.1103/physrevb.75.155431 fatcat:mjzbbaid4jgxdbxd5adur6lgqy