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Electronic structure based on the local atomic environment for tight-binding bands
Open accessAbstract
Some new methods are presented for calculating the density of states n(E) and other aspects of electronic structure in a tight-binding band, without use of Bloch's theorem or the band structure E(k). The methods are therefore applicable to calculating the local density of states at surfaces, impurities etc. and relate the electronic structure to the local atomic environment. They depend on developing the Green function as an infinite continued fraction. There is no difficulty in obtaining n(E) in a few minutes computing time correct to the first 50 moments for an s-band and 10 moments for d-bands. The present paper discusses the methods and ideas, with specific applications to follow.
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Cites
Absence of Diffusion in Certain Random Lattices
Anderson, P. W. (1958) · Physical Review · doi:10.1103/physrev.109.1492 · Cited by 12,468
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Czerw, R., Terrones, M., Charlier, J.-C., Blase, X., Foley, B., Kamalakaran, R., Grobert, N., Terrones, H., Tekleab, D., Ajayan, P. M., et al. (2001) · Nano Letters · doi:10.1021/nl015549q · Cited by 760
Metadata
- Authors
- Haydock, R., Heine, V, & Kelly, M. J.
- Venue
- Journal of Physics C: Solid State Physics
- Publisher
- IOP Publishing
- Published
- 1972-10-17
- Volume
- 5
- Issue
- 20
- Pages
- 2845-2858
- ISSN
- 0022-3719 (ISSN-L)
- OpenAlex
- W2149751265
- Cited by
- 1,137
- References
- 1
- FWCI
- 16.69
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Haydock, R., Heine, V, & Kelly, M. J. (1972). Electronic structure based on the local atomic environment for tight-binding bands. Journal of Physics C: Solid State Physics. https://doi.org/10.1088/0022-3719/5/20/004
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