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First-principles calculations for niobium atoms on a sapphire surface

Journal Article · · Journal of the American Ceramic Society; (United States)
;  [1]; ;  [2]; ;  [3]
  1. Max-Planck-Institut fuer Metallforschung, Stuttgart (Germany). Institut fuer Werkstoffwissenschaft
  2. Univ. of Cambridge (United Kingdom). Cavendish Lab.
  3. Univ. of Keele, Staffordshire (United Kingdom). Dept. of Physics
+ Show Author Affiliations

The authors report first-principles, self-consistent calculations of the equilibrium structure, electron density, and total energy of a niobium monolayer on a sapphire (0001) surface. The calculations, which are based on the density functional theory in the local density approximation, use norm-conserving pseudopotentials and a basis of plane waves. They work with a slab which is three Al-O-Al layers in thickness and they assume that the surface Al atoms are replaced by Nb. All the atomic positions are relaxed to minimize the total energy. In contrast to the clean surface, on which the Al atoms relax inwards almost to the level of the surface oxygen, the Nb atoms relax only slightly inwards from the sites where the next Al atoms would list if the bulk structure were extended. The Nb atoms are partially ionized and there is strong directional bonding, due to the hybridization of d-orbitals on Nb with the oxygen p-orbitals. The work of adhesion is 13 eV per Nb atom.

OSTI ID:
7284159
Journal Information:
Journal of the American Ceramic Society; (United States), Journal Name: Journal of the American Ceramic Society; (United States) Vol. 77:2; ISSN 0002-7820; ISSN JACTAW
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
ALUMINIUM COMPOUNDS
ALUMINIUM OXIDES
CHALCOGENIDES
CHEMICAL BONDS
CORUNDUM
ELECTRONIC STRUCTURE
ELEMENTS
INTERFACES
METALS
MINERALS
NIOBIUM
OXIDE MINERALS
OXIDES
OXYGEN COMPOUNDS
SAPPHIRE
TRANSITION ELEMENTS