STUDIES OF LAALO3(100) SURFACES BY MOLECULAR-DYNAMICS SIMULATIONS

Authors
JACOBS JP SANMIGUEL MA ALVAREZ LJ
Citation
Jp. Jacobs et al., STUDIES OF LAALO3(100) SURFACES BY MOLECULAR-DYNAMICS SIMULATIONS, Journal of molecular structure. Theochem, 390, 1997, pp. 193-198
Citations number
17
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
390
Year of publication
1997
Pages
193 - 198
Database
ISI
SICI code
0166-1280(1997)390:<193:SOLSBM>2.0.ZU;2-P
Abstract
Molecular dynamics simulations were used to study the bulk and {100} s urface of LaAlO3. Bulk and surface structures and vibrational spectra are reported. Both the AlO2 and LaO surface termination were studied. The LaO termination is clearly more stable than the AlO2 termination.