First-principles calculation of surface phonons on the Al(100) surface

The surface-phonon dispersion curves of Al(110) have been calculated with force constants determined from first-principles self-consistent total-energy calculations. Relaxation of the surface layers produces changes in the surface force constants which have a significant influence on the surface-pho...

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Veröffentlicht in:	Phys. Rev. Lett.; (United States) 1986-03, Vol.56 (9), p.934-937
Hauptverfasser:	HO, K. M, BOHNEN, K. P
Format:	Artikel
Sprache:	eng
Schlagworte:	360104 - Metals & Alloys- Physical Properties ALUMINIUM Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology DATA DISPERSION RELATIONS ELEMENTS ENERGY SYSTEMS Exact sciences and technology INFORMATION Lattice dynamics MATERIALS SCIENCE METALS Metals, semimetals and alloys NUMERICAL DATA Phonon states and bands, normal modes, and phonon dispersion PHONONS Phonons and vibrations in crystal lattices Physics QUASI PARTICLES Specific materials SURFACES THEORETICAL DATA TOTAL ENERGY SYSTEMS
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Beschreibung
Zusammenfassung:	The surface-phonon dispersion curves of Al(110) have been calculated with force constants determined from first-principles self-consistent total-energy calculations. Relaxation of the surface layers produces changes in the surface force constants which have a significant influence on the surface-phonon frequencies near the zone boundary.
ISSN:	0031-9007 1079-7114
DOI:	10.1103/PhysRevLett.56.934