Результаты исследований: Научные публикации в периодических изданиях › статья в журнале по материалам конференции › Рецензирование
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 оригинала | английский |
|---|---|
| Страницы (с-по) | 81-87 |
| Число страниц | 7 |
| Журнал | Sensors and Actuators, B: Chemical |
| Том | 100 |
| Номер выпуска | 1-2 |
| DOI | |
| Состояние | Опубликовано - 1 июн 2004 |
| Событие | New Materials and Technologies in Sensor Applications, Proceedings - Strasbourg, Франция Продолжительность: 10 июн 2003 → 13 июн 2003 |
ID: 84354473