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First-principles calculation of the dynamical and thermodynamic properties of LaNi5

机译:First-principles calculation of the dynamical and thermodynamic properties of LaNi5

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摘要

We investigate dynamical and thermodynamic properties of LaNi5 within density-functional theory. The lattice parameters are found to differ by less than 0.6 from the experimental data. Using density-functional perturbation theory, we calculate the phonon dispersion Curves and the phonon density of states. The calculated phonon frequencies at the center zone (Gamma point) for the Raman-active and infrared-active modes are assigned. The thermodynamic functions are calculated by using the phonon density of states. The calculated values are in reasonable agreement with experimental data and other calculations.

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