[en] We report first-principles calculations on the structural properties of SrRuO 3/BaTiO3
(metal/ferroelectric) and BaO/BaTiO3 (insulator/ferroelectric) heterostructures, both of them
paradigmatic systems for experimental measurements. Using a density-functional pseudopotential
plane-wave method, as implemented in the ABINIT package, we have studied the changes in the
interlayer spacing and the atomic rumpling. The substrates are explicitly considered in our simulations, so the lateral stress on the BaTiO3 thin films and mechanical boundary conditions are automatically taken into account. For the SrRuO3/BaTiO3 interface short-circuit boundary conditions are imposed. Results on free-standing BaTiO3 surfaces are also reported, showing good agreement with previous works. The ground state for all the structures studied here is paraelectric.
Disciplines :
Physics
Author, co-author :
Zimmer, M.
Junquera, J.
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
Ab initio study of metal/ferroelectric and insulator/ferroelectric heterostructures
Publication date :
2002
Event name :
Fundamental Physics of Ferroelectrics 2002
Event date :
from 03-02-2002 to 06-02-2002
Audience :
International
Journal title :
AIP Conference Proceedings
ISSN :
0094-243X
eISSN :
1551-7616
Publisher :
American Institute of Physics, New York, United States - New York
