@inproceedings{ae92dad6754241eda4c207481c7bd27d,
title = "Ab Initio Calculations of SrTiO3 (111) Surfaces",
abstract = "The paper presents the results of calculations of SrTiO3 polar (111) surface relaxations and energetics using the ab initio code CRYSTAL and a hybrid description of exchange and correlation. Using a hybrid B3LYP approach, the surface relaxation has been calculated for the two possible Ti and SrO 3 SrTiO3 (111) surface terminations. For both Ti and SrO3-terminated SrTiO3 (111) surfaces upper layer atoms, with the sole exception of SrO3-terminated surface Sr atom, relax inwards. The calculated surface relaxation energy for Ti-terminated SrTiO 3 (111) surface is almost five times larger, than the surface relaxation energy for SrO3-terminated SrTiO3 (111) surface. The surface energy for Ti-terminated SrTiO3 (111) surface (4.99 eV) is smaller, than the surface energy for SrO3-terminated SrTiO3 (111) surface (6.30 eV).",
keywords = "(111) surface, Ab initio calculations, B3LYP, SrTiO",
author = "Eglitis, \{R. I.\}",
year = "2012",
doi = "10.1007/978-94-007-4119-5\_11",
language = "English",
isbn = "9789400741188",
series = "NATO Science for Peace and Security Series B: Physics and Biophysics",
publisher = "Springer",
pages = "125--132",
editor = "Yuri Shunin and Arnold Kiv",
booktitle = "Nanodevices and Nanomaterials for Ecological Security",
address = "Germany",
}