Surface structure, bonding, and dynamics: The universality of zincblende (110) potential energy surfaces
Using a tight-binding, total energy (TBTE) model we examine the hypothesis that the potential energy surfaces (PES) describing the (110) cleavage faces of the tetrahedrally coordinated, zincblende-structure compound semiconductors exhibit a common universal'' form if expressed in terms of suitably scaled parameters. TBTE calculations on both III-V and II-VI compounds reveal a linear scaling with bulk lattice constant of the geometric parameters of the reconstructed surfaces. This scaling is analogous to that found using low-energy, electron-diffraction surface-structure determination. The surface atomic force constants (found from a TBTE calculation) also scale monotonically with the lattice constant. Using TBTE models proposed previously for GaP, GaAs, GaSb, InP, and ZnSe, we find that the force constants scale as the inverse square of the bulk lattice constant. These results suggest that if distances are measured in units of the bulk lattice constant, the PES may be a universal function for the cleavage surface of zincblende-structure compound semiconductors, on average, with small fluctuations from this average occurring in individual materials. 22 refs., 5 figs., 1 tab.
- Research Organization:
- Pacific Northwest Lab., Richland, WA (United States)
- Sponsoring Organization:
- DOE; USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 5979685
- Report Number(s):
- PNL-SA-19572; CONF-911132--13; ON: DE92005454
- Country of Publication:
- United States
- Language:
- English
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Surface structure, bonding, and dynamics: Universality of zinc blende (110) potential energy surfaces
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360602* -- Other Materials-- Structure & Phase Studies
ANTIMONIDES
ANTIMONY COMPOUNDS
ARSENIC COMPOUNDS
ARSENIDES
CHALCOGENIDES
COHERENT SCATTERING
DIFFRACTION
ELECTRON DIFFRACTION
ELECTRONIC STRUCTURE
GALLIUM ANTIMONIDES
GALLIUM ARSENIDES
GALLIUM COMPOUNDS
GALLIUM PHOSPHIDES
HABIT PLANES
HAMILTONIANS
INDIUM ANTIMONIDES
INDIUM COMPOUNDS
INDIUM PHOSPHIDES
INTERATOMIC FORCES
MATHEMATICAL OPERATORS
PHOSPHIDES
PHOSPHORUS COMPOUNDS
PNICTIDES
QUANTUM OPERATORS
RELAXATION
SCALING LAWS
SCATTERING
SELENIDES
SELENIUM COMPOUNDS
STRUCTURAL CHEMICAL ANALYSIS
SURFACES
ZINC COMPOUNDS
ZINC SELENIDES