Phonon-phonon interactions in transition metals

By L. Chaput, Atsushi Togo, Isao Tanaka, G. Hug. 2011

333 citations recorded by the source corpus.

In this paper the phonon self-energy produced by anharmonicity is calculated using second-order many-body perturbation theory for all bcc, fcc, and hcp transition metals. The symmetry properties of the phonon interactions are used to obtain an expression for the self-energy as a sum over irreducible triplets, very similar to integration in the irreducible part of the Brillouin zone for one-particle properties. The results obtained for transition metals shows that the lifetime is on the order of ${10}^{\ensuremath{-}10}$ s. Moreover, the Peierls approximation for the imaginary part of the self-energy is shown to be reasonable for bcc and fcc metals. For hcp metals we show that the Raman-active mode decays into a pair of acoustic phonons, their wave vector being located on a surface defined by conservation laws.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/feea4b9ed7c5f7068295fbc2cac1a4fd6645a657

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In Atomic and Molecular Physics, and Optics

In Materials Chemistry

Citations in the corpus

First principles phonon calculations in materials science (2015, methodology): “The present authors have launched a robust and easy-to-use open-source code for first principles phonon calculations, phonopy [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16].”