FIRST-PRINCIPLES CALCULATION OF THE LONGITUDINAL PHONON IN THE SURFACE-NORMAL DIRECTION OF A ZIRCONIUM(0001) SLAB - LOCALIZATION MODE AT THE SUBSURFACE

Authors
YAMAMOTO M CHAN CT HO KM KURAHASHI M NAITO S
Citation
M. Yamamoto et al., FIRST-PRINCIPLES CALCULATION OF THE LONGITUDINAL PHONON IN THE SURFACE-NORMAL DIRECTION OF A ZIRCONIUM(0001) SLAB - LOCALIZATION MODE AT THE SUBSURFACE, Physical review. B, Condensed matter, 53(20), 1996, pp. 13772-13776
Citations number
26
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
53
Issue
20
Year of publication
1996
Pages
13772 - 13776
Database
ISI
SICI code
0163-1829(1996)53:20<13772:FCOTLP>2.0.ZU;2-X
Abstract
The energies and amplitudes of the longitudinal vibrational mode in th e surface-normal [0001] direction of the fully relaxed zirconium slab with a (0001) surface are calculated with force constants determined f rom first-principles total-energy and force calculations. A subsurface vibrational mode with frequency above the bulk continuum is found. We attribute the origin of this mode to the hardness of the force consta nt between the surface and the second layer.