First-Principles Electronic Structure Theory for Semi-infinite Semiconductors with Applications to Ge(001) (2×1) and Si(001) (2×1)
- 22 September 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 57 (12), 1468-1471
- https://doi.org/10.1103/physrevlett.57.1468
Abstract
The electronic structure of semi-infinite semiconductors with energy-optimized reconstructed surfaces is calculated self-consistently for the first time. Using local-density-functional formalism and scattering theory, the calculations yield the potential, charge density, surface band structure, and wave-vector-resolved layer densities of states with extreme spectral resolution. The results quantitatively explain recent surface spectroscopy data on occupied and empty states for Ge(001) (2×1) and Si(001) (2×1).Keywords
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