DOI

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.

Язык оригиналаанглийский
Страницы (с-по)81-87
Число страниц7
ЖурналSensors and Actuators, B: Chemical
Том100
Номер выпуска1-2
DOI
СостояниеОпубликовано - 1 июн 2004
СобытиеNew Materials and Technologies in Sensor Applications, Proceedings - Strasbourg, Франция
Продолжительность: 10 июн 200313 июн 2003

    Предметные области Scopus

  • Электроника, оптика и магнитные материалы
  • Контрольно-измерительные инструменты
  • Физика конденсатов
  • Поверхности, слои и пленки
  • Металлы и сплавы
  • Электротехника и электроника
  • Химия материалов

ID: 84354473