Reference : Ab initio study of metal/ferroelectric and insulator/ferroelectric heterostructures
Scientific congresses and symposiums : Paper published in a journal
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/31087
Ab initio study of metal/ferroelectric and insulator/ferroelectric heterostructures
English
Zimmer, M. [> >]
Junquera, J. [> >]
Ghosez, Philippe mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
2002
AIP Conference Proceedings
American Institute of Physics
626
232
Yes (verified by ORBi)
International
0094-243X
1551-7616
New York
NY
Fundamental Physics of Ferroelectrics 2002
from 03-02-2002 to 06-02-2002
[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.
Researchers ; Professionals
http://hdl.handle.net/2268/31087

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