By Lorenzo Paulatto and others

The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation theory and the "*2n+1*" theorem to calculate anharmonic properties of crystals. It is demonstrated that in the perturbative limit the combination of these two methods yields the perturbative phonon linewidth and frequency... Show more

November 20, 2014

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First-principles calculations of phonon frequencies, lifetimes and spectral functions from weak to strong anharmonicity: the example of palladium hydrides

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