Abstract
The paper presents and discusses the results of calculations of surface relaxations and energetics for the polar (111) surface of SrZrO3 using a hybrid B3LYP description of exchange and correlation. On the (111) surface, I consider both Zr- and SrO3-terminations. For both Zr and SrO3-terminated SrZrO3 (111) surfaces upper layer atoms relax inwards. The second layer atoms, with the sole exception of Zr-terminated SrZrO3 (111) surface Sr atom, relax outwards. The calculated surface relaxation energy for Zr-terminated SrZrO3 (111) surface is almost sixteen times larger, than the surface relaxation energy for SrO3-terminated SrZrO3 (111) surface. The surface energy for Zr-terminated SrZrO3 (111) surface (7.98 eV) is smaller, than the surface energy for SrO3-terminated SrZrO3 (111) surface (9.45 eV).
Acknowledgments
The present work was supported by ESF Grant No. 2009/0202/1DP/1.1.1.2.0/09/APIA/ VIAA/141.