Biomedical subjects
Publications and source records attributed to K Parlinski.
The phonon dispersion curves of the superconductor PuCoGa(5) were studied by inelastic x-ray scattering at room temperature. The experimental data agree well with ab initio lattice dynamics calculations. An accurate description of the phonon spectrum is obtained only when a local Coulomb repulsion U approximately equal 3 eV among 5f electrons is taken into account.
We report a first-principles investigation of ultrathin BaTiO(3) films with SrRuO(3) electrodes. We find that the ionic relaxations in the metal-oxide electrode play a crucial role in stabilizing the ferroelectric phase. Comparison with frozen-phonon calculations shows that the degree of softness of the SrRuO(3) lattice has an essential impact on the screening of ferroelectric polarization in BaTiO(3). The critical thickness for ferroelectricity in BaTiO(3) is found to be 1.2 nm. The results of our calculations provide a possible explanation for the beneficial impact of oxide electrodes on the switching and dielectric properties of ferroelectric capacitors.
We calculate the free energy for a crystalline ZrO(2) with a soft mode by the first-principles method, using the double-well energy-displacement relation. The soft-mode branch is considered as an ensemble of independent anharmonic oscillators of the parabola-plus-Gaussian or of the 2-4 polynomial forms. The anharmonic contributions are included to reproduce the cubic-to-tetragonal phase transition, however, it appears that the cubic phase does not become the most stable within the framework of the independent oscillators approach.
First principles calculations of the phonon dispersion relations and the phonon density of states for three zero-pressure zirconia phases are presented. The phonon dispersion relations of the tetragonal and monoclinic phases do not exhibit the imaginary frequencies, contrary to the cubic phase for which the imaginary soft mode is seen. For tetragonal and monoclinic phases the free energies versus temperature are calculated in harmonic approximation. They cross at 1560 K indicating the phase transition.
We measure phonon dispersion and linewidth in a single crystal of MgB2 along the Gamma-A, Gamma-M, and A-L directions using inelastic x-ray scattering. We use density functional theory to compute the effect of both electron-phonon coupling and anharmonicity on the linewidth, obtaining excellent agreement with experiment. Anomalous broadening of the E(2g) phonon mode is found all along Gamma-A. The dominant contribution to the linewidth is always the electron-phonon coupling.
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