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 |
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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