Structural and electronic properties of transition-metal/BaTiO{sub 3}(001) interfaces
- Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208 (United States)
- Texas Instruments, 13588 North Central Expressway 75243, P.O. Box 655934, MS 147, Dallas, Texas 75265 (United States)
Electronic and structural properties of transition-metal/BaTiO{sub 3}(001) interfaces are studied by first-principles local-density full-potential linearized augmented plane-wave calculations with slab models. Equilibrium interlayer separations between metal overlayers (for the 5d metals Ta, W, Ir, and Pt) and the BaTiO{sub 3} substrate are calculated by total-energy determinations. It is found that the preferred adsorption site for metal atoms on the BaTiO{sub 3} surface is above the O site and the metal-oxygen distance increases from Ta to Pt while the binding energy decreases. Significant hybridization is found between metal d states and the O 2p{endash}Ti 3d states. The Fermi levels of the metals lie in the gap of BaTiO{sub 3} and metal-induced gap states, as suggested by Heine{close_quote}s theory [Proc. Phys. Soc. London {bold 81}, 300 (1962); Surf. Sci. {bold 2}, 1 (1964); Phys. Rev. {bold 138}, A1689 (1965)], are observed. The Schottky barrier in the interfaces is calculated by the position of E{sub F} in the gap and the dependence of the barrier height on the metal work function is different from either Schottky and Mott{close_quote}s or Bardeen{close_quote}s [Phys. Rev. {bold 71}, 717 (1947)] speculation. {copyright} {ital 1997} {ital The American Physical Society}
- OSTI ID:
- 503717
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 55, Issue 20; Other Information: PBD: May 1997
- Country of Publication:
- United States
- Language:
- English
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