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Electronic structure based on the local atomic environment for tight-binding bands

R Haydock, V Heine and M J Kelly

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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.


PACS

71.15.Ap Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)

73.20.At Surface states, band structure, electron density of states

71.20.-b Electron density of states and band structure of crystalline solids

Subjects

Condensed matter: electrical, magnetic and optical

Surfaces, interfaces and thin films

Dates

Issue 20 (17 October 1972)



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