Transferable nonorthogonal tight-binding parameters for silicon
Nonorthogonal Slater-Koster (''tight-binding'') parameters have been fitted to linear muffin-tin orbital band structures of silicon in the hypothetical sc, fcc, and bcc structures at the density of ordinary diamond-cubic silicon. First- and second-neighbor parameters are used for all three structures. When the eight parameters (H-italic/sub s-italic//sub s-italic//sub sigma/,...,S-italic/sub p-italic//sub p-italic//sub ..pi../) are plotted as a function of neighbor distance, they describe approximate smooth curves which align well with the values found by Mattheiss and Patel for diamond-cubic Si, even though local coordination is entirely different. This suggests an approximate transferability of tight-binding parameters, at least if the volume is constant and coordination number is four or higher.
- Research Organization:
- Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794-3800
- OSTI ID:
- 5660121
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Vol. 34:2
- Country of Publication:
- United States
- Language:
- English
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