Two-dimensional Frohlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations
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In this study, ceramic samples of lead zirconate titanate Pb(Zr0.42Ti0.58)O3 (PZT 42/58) doped with Fe (hard) and Nb (soft) were studied by Raman, infrared (IR) and THz spectroscopy in the temperature range from 900 to 20 K. From the evaluation of the IR a ...
The dielectric properties of undoped, Nb-, and Fe-doped Pb(Zr,Ti)O3 ceramics with composition near morphotropic phase boundary were investigated in the frequency range from 1 MHz to 20.2 GHz at room temperature. Temperature dependences of dielectric permit ...
We formulate an approach to the size effect problem in ferroelectric-electrode systems where ab initio calculations are combined with a phenomenological framework. The parameters of the model can be extracted from the calculations, while experimentally ver ...
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The thermal dynamics induced by ultrashort laser pulses in nanoscale systems, i.e., all-optical time-resolved nanocalorimetry is theoretically investigated from 300 to 1.5 K. We report ab initio calculations describing the temperature dependence of the ele ...
The core structures of screw and edge dislocations on the basal and prism planes in Mg, and the associated gamma surfaces, were studied using an ab initio method and the embedded-atom-method interatomic potentials developed by Sun et al and Liu et al. The ...
Extracting reliable thermochemical parameters from molecular dynamics simulations of chemical reactions, although based on ab initio methods, is generally hampered by difficulties in reproducing the results and controlling the statistical errors. This is a ...
We have solved and refined the crystal structure of the orthorhombic gamma-phase of Ca(BD4)(2) by combined synchrotron X-ray powder diffraction, neutron powder diffraction, and ab initio calculations. Among five structural candidates giving the same qualit ...
A phenomenological Landau-theory model, where a crystal on cooling from a state with polar symmetry exhibits a maximum of dielectric permittivity and polarization-field hysteresis loops, is offered. The model is equivalent to that of a true ferroelectric i ...
We use thermal diffuse scattering of x rays to visualize the lens-shaped portions of the Fermi surface in metallic zinc. Our interpretation of the nature of the observed scattered intensity anomalies is supported by the incorporation of inelastic x-ray sca ...
Molecular dynamics simulations were performed to estimate the dissociation energies of helium interstitials, vacancies and self-interstitial atoms from small helium-vacancy clusters. Several sets of empirical potentials have been tested and compared with a ...