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Compaison of the s band structure of face centred cubic and hexagonal close packed solids. I. The common zone approach
Author(s) -
Betteridge G. P.
Publication year - 1981
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221070243
Subject(s) - hexagonal crystal system , crystal structure , electronic band structure , lattice (music) , hamiltonian (control theory) , crystallography , electron , cubic crystal system , close packing of equal spheres , hexagonal lattice , molecular physics , condensed matter physics , materials science , chemistry , physics , mathematics , quantum mechanics , mathematical optimization , antiferromagnetism , acoustics
The relationship between electron energy levels and atomic environment is investigated by comparing the band structures of the two closely related structures, f.c.c. and h.c.p. Analytical expressions for the energy bands are obtained for a single s electron per lattice site in each structure, using a simple tight binding Hamiltonian incorporating interactions out to third nearest neighbours. A procedure is developed whereby both band structures are expressed in the same zone, thus enabling direct k space comparison. When viewed in this way the band structures for both crystal structures are shown to be very similar, the main deviations occurring over the boundary faces of this common zone.