6533b851fe1ef96bd12aa07d

RESEARCH PRODUCT

Ab Initio Calculations of SrTiO3 (111) Surfaces

R. I. Eglitis

subject

Surface (mathematics)CrystalMaterials scienceAb initio quantum chemistry methodsAtomAb initioRelaxation (physics)SIESTA (computer program)Molecular physicsSurface energy

description

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 SrO3 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 SrTiO3 (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).

yearjournalcountryeditionlanguage
2012-01-01
https://doi.org/10.1007/978-94-007-4119-5_11