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

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

AIP Conference Proceedings 706 (2004) 65-68 (4 pages) 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...

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Hauptverfasser: Graf, Matthias J, Greeff, Carl W, Boettger, Jonathan C
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Boettger, Jonathan C
description AIP Conference Proceedings 706 (2004) 65-68 (4 pages) 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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title High-pressure Debye-Waller and Grueneisen parameters of Au and Cu
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