176,156 research outputs found

    Anharmonicity-induced phonon broadening in aluminum at high temperatures

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    Thermal phonon broadening in aluminum was studied by theoretical and experimental methods. Using second-order perturbation theory, phonon linewidths from the third-order anharmonicity were calculated from first-principles density-functional theory (DFT) with the supercell finite-displacement method. The importance of all three-phonon processes were assessed and individual phonon broadenings are presented. The good agreement between calculations and prior measurements of phonon linewidths at 300 K and new measurements of the phonon density of states to 750 K indicates that the third-order phonon-phonon interactions calculated from DFT can account for the lifetime broadenings of phonons in aluminum to at least 80% of its melting temperature

    Electronic structure and superconductivity of BiS2-based compounds LaO1-xFxBiS2

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    Using the density-functional perturbation theory with structural optimization, we investigate the electronic structure, phonon spectra, and superconductivity of BiS2-based layered compounds LaO1-xFxBiS2. For LaO0.5F0.5BiS2, the calculated electron-phonon coupling constant is equal to lambda = 0.8, and obtained Tc = 9.1 K is very close to its experimental value, indicating that it is a conventional electron-phonon superconductor
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