Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3
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Homogeneous electric fields are treated 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 meth ...
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Ferroelectric thin films are widely studied nowadays as potential replacements for semiconductors in modern tunable microwave devices such as tunable filters, phase-shifters, frequency mixers, power dividers, etc. Recent progress in the deposition of compl ...
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 ...
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 ...
A model of the quasi-Debye loss mechanism in SrTiO3 and Ba0.6Sr0.4TiO3 perovskite ferroelectrics at microwave frequencies is presented. The field dependence and the size of the field-induced quasi-Debye loss contribution in SrTiO3 and Ba0.6Sr0.4TiO3 system ...
