First-principles calculation of the longitudinal phonon in the surface-normal direction of a zirconium(0001) slab: Localization mode at the subsurface

Journal Article · Wed May 01 00:00:00 EDT 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.53.13772· OSTI ID:284366

Yamamoto, M ^[1]; Chan, C T ^[2]; Ho, K M ^[3]; Kurahashi, M; Naito, S ^[1]

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1. Institute of Atomic Energy, Kyoto University, Uji, Kyoto 611 (Japan)
2. Physics Department, Hong Kong University of Science and Technology, Clear Water Bay (Hong Kong)
3. Ames Laboratory--United States Department of Energy and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)

The energies and amplitudes of the longitudinal vibrational mode in the surface-normal [0001] direction of the fully relaxed zirconium slab with a (0001) surface are calculated with force constants determined from 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 constant between the surface and the second layer. {copyright} {ital 1996 The American Physical Society.}

• Research Organization: Ames National Laboratory
• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 284366
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 20 Vol. 53; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ELASTICITY
INTERATOMIC FORCES
OSCILLATION MODES
PHONONS
SURFACE ENERGY
ZIRCONIUM