Role of surface-state nesting in the incommensurate reconstruction of Mo(001)

Journal Article · Mon May 16 00:00:00 EDT 1988 · Phys. Rev. Lett.; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.60.2066· OSTI ID:5222292

Wang, X W; Chan, C T; Ho, K M; Weber, W

First-principles total-energy calculations have been performed for the Mo(001) surface. Subsequent tight-binding calculations of the surface-phonon dispersion curves for the reconstructed surface show that Fermi-surface nesting of surface states leads to a softening of surface modes near M-bar, with the maximum instability very close to the wave vector of the observed incommensurate reconstruction. Our results disagree strongly with the prevailing short-ranged force models for the incommensurate reconstruction on Mo(001).

• Research Organization: Ames Laboratory--U.S. Department of Education, Department of Physics, and Microelectronics Research Center, Iowa State University, Ames, Iowa
• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 5222292
• Journal Information: Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 60:20; ISSN PRLTA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
BAND THEORY
DISPERSION RELATIONS
ELEMENTS
ENERGY SYSTEMS
METALS
MOLYBDENUM
PHONONS
QUASI PARTICLES
SURFACES
TOTAL ENERGY SYSTEMS
TRANSITION ELEMENTS