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Using the variational density-functional perturbation theory, we investigate the dynamical and dielectric properties of tetragonal zirconia (t-ZrO2). We obtain the phonon frequencies at the center of the Brillouin zone, the Born effective charge tensors, a ...
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 ...
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 ...
The printing of lead zirconate titanate (PZT, Pb(Zr,Ti)O-3) piezoelectric thick films on silicon substrates is being studied for potential use as microactuators, microsensors, and micro.. transducers. A fundamental challenge in the fabrication of useful PZ ...
Pb(Zr,Ti)O-3 (PZT) and Pb(Zr,Ti,Nb)O-3 (PNZT) thin films were grown on platinized silicon substrates by r.f. magnetron sputtering followed by a post-annealing treatment. The Niobium, Nb, concentration varied from 1 to 7 at.% by increment of 1 at.%. The eff ...
Electromechanical properties of a number of ferroelectric films including PbZrxTi1-xO3(PZT), 0.9PbMg(1/3)Nb(2/3)O(3)-0.1PbTiO(3)(PMN-PT), and SrBi2Ta2O9(SBT) are investigated using laser interferometry combined with conventional dielectric measurements. Ef ...
We investigate the accuracy of the weighted-density approximation (WDA) in predicting the dielectric response of materials from first-principles. WDA is a genuinely non-local formulation for the exchange-correlation term of density-functional theory. Still ...
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 ...
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 ...
The contribution of domain walls to the dielectric permittivity of ferroelectrics is customarily explained by the model of locally pinned walls. Here we analyze the complementary case and calculate wall contribution to permittivity of a sample in which 180 ...
