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High-pressure Debye-Waller and Grueneisen parameters of Au and Cu

Matthias J. Graf·Carl W. Greeff·Jonathan C. Boettger
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Abstract

The lattice vibrations are determined in the quasi-harmonic approximation for elemental Au and Cu to twice their normal density by first-principles electronic band-structure calculations. It is found for these materials that the important moments of the phonon density of states can be obtained to high accuracy from short-ranged force constant models. We discuss the implications for the Grueneisen parameters on the basis of calculated phonon moments and their approximations by using bulk moduli and Debye-Waller factors.

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Matthias J. Graf, Carl W. Greeff, Jonathan C. Boettger. 2003-07-30. High-pressure Debye-Waller and Grueneisen parameters of Au and Cu. https://doi.org/10.1063/1.1780185

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