Vibrational properties and thermochemistry from first principles

• Autorzy: Wolf, W. , Sticht, J. , Mavromaras, A. , Leblanc, B. , Saxe, P. , Wimmer, E.
• Konferencja: E-MRS 2004 Fall Meeting Warsaw, Poland , 6-10 September,2004
• Języki publikacji: EN

Abstrakty

EN

The simulation of vibrational properties and finite temperature effects based on ab initio calculation of phonons within the direct approach is discussed. The implementation of the approach within an automated computational framework is outlined, and applications in rather diverse fields are demonstrated: phonon dispersion of GaAs, Kohn anomaly in Niobium, rattling modes in thermoelectric skutterudites, reaction enthalpies and formation enthalpies of hydrides and hydrogen storage materials, phase transformations, surface reconstruction of Si( 111), and adsorption of CO molecules on a Ni( 001) surface.

Słowa kluczowe

EN

computations; property predictions; ab initio

• Czasopismo: Materials Science Poland
• Rocznik: 2005
• Tom: Vol. 23, No. 2
• Strony: 365--373
• Opis fizyczny: Bibliogr. 13 poz.

Twórcy

autor

Wolf, W.

• Mat Design Sarl, 44 Ave FA Bartholdi, F-72000 Le Mans, France

autor

Sticht, J.

• Mat Design Sarl, 44 Ave FA Bartholdi, F-72000 Le Mans, France

autor

Mavromaras, A.

• Mat Design Sarl, 44 Ave FA Bartholdi, F-72000 Le Mans, France

autor

Leblanc, B.

• Mat Design Sarl, 44 Ave FA Bartholdi, F-72000 Le Mans, France

autor

Saxe, P.

• Materials Design Inc., Taos, USA

autor

Wimmer, E.

• Mat Design Sarl, 44 Ave FA Bartholdi, F-72000 Le Mans, France

Bibliografia

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