Ab Initio calculations of the atomic and electronic structure of SrZrO ₃ (111) surfaces

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 SrO ₃-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).