The results of the atomic and electronic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO3 (110) O-terminated polar surface. We compare results of the classical shell model (SM) and ab initio Hartree-Fock calculations for three possible surface models, including (1×2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by considerable macroscopic surface polarization. Properties of stoichiometric surfaces with oxygen vacancies and non-stoichiometric defect-free surfaces are compared, along with ferromagnetic and antiferromagnetic (AFM) Mn spin orderings in slabs.

Original languageEnglish
Pages (from-to)81-87
Number of pages7
JournalSensors and Actuators, B: Chemical
Volume100
Issue number1-2
DOIs
StatePublished - 1 Jun 2004
EventNew Materials and Technologies in Sensor Applications, Proceedings - Strasbourg, France
Duration: 10 Jun 2003 → 13 Jun 2003

    Research areas

  • Ab initio and semi-empirical calculations, Atomic and electronic structure, LaMnO, Thin oxide films

    Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Instrumentation
  • Condensed Matter Physics
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Electrical and Electronic Engineering
  • Materials Chemistry

ID: 84354473