Reference : Ab initio study of metal/ferroelectric and insulator/ferroelectric heterostructures
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Ab initio study of metal/ferroelectric and insulator/ferroelectric heterostructures
Zimmer, M. [> >]
Junquera, J. [> >]
Ghosez, Philippe mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
AIP Conference Proceedings
American Institute of Physics
Yes (verified by ORBi)
New York
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.
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