Ab initio determination of the dielectric response of GaAs, AlAs, C, and SrO in the weighted-density approximation
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Pyrochlore free Pb(Mg1/3Nb2/3)O-3 (PMN) thin films were prepared from alkoxide-based solution precursors. The influence of different seeding layers and chemical solution on the microstructures is shown. Dielectric, electrostrictive, and piezoelectric prope ...
Pyrochlore free 0.9Pb(Mg1/3Nb2/3)O-3-0.1PbTiO(3) thin films were prepared from alkoxide-based solution precursors. Preferential (111) crystallographic orientation was obtained on TiO2/Pt/TiO2/SiO2/Si substrates by spin coating. Dielectric, electrostrictive ...
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We introduce a variational total-energy functional to treat finite homogeneous electric fields with periodic boundary conditions and show that this functional can be implemented within a Car-Parrinello molecular dynamics scheme. The Coupling to an electric ...
We investigate structural, electronic, dynamical, and dielectric properties of zircon (ZrSiO4) within density-functional theory. The atomic structure is fully relaxed and the structural parameters are found to differ by less than 1.5% from the experimental ...
Calculations of the static dielectric response epsilon (infinity) of some simple oxide and mixed transition-metal oxide insulators using the weighted density approximation are reported, including in particular the perovskites KNbO3, KTaO3, and BaTiO3. The ...
We treat homogeneous electric fields within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the method ...
Using a density-functional approach, we study the dielectric permittivity across interfaces at the atomic scale. Focusing on the static and high-frequency permittivities of SiO2 films on silicon, for oxide thicknesses from 12 Angstrom down to the atomic sc ...
We address the dielectric constant (or the polarizability for an isolated system) as obtained in density-functional supercell calculations with a discrete k-point sampling. We compare a scheme based on conventional perturbational theory to one based on a d ...
Pb(Mg1/3Nb2/3)O-3 thin films were prepared from modified alkoxide solution precursors and their dielectric and electromechanical characteristics were investigated. Preparation of the films is very sensitive to processing parameters. The influence of differ ...
