Ab Initio Calculations of the Atomic and Electronic Structure of SrZrO₃ (111) Surfaces

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).

Keywords:

• Ab initio calculations
• (111) surfaces
• SrZrO₃
• B3LYP

Acknowledgments

The present work was supported by ESF Grant No. 2009/0202/1DP/1.1.1.2.0/09/APIA/ VIAA/141.