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Model Hamiltonian Wannier Functions
Author(s) -
Craig B. I.,
Smith P. V.
Publication year - 1982
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.2221090133
Subject(s) - wannier function , hamiltonian (control theory) , lattice (music) , orthogonality , mathematics , basis function , physics , quantum mechanics , geometry , mathematical optimization , acoustics
Many theoretical approaches to the problem of defects and impurities in an otherwise perfect lattice require the existence of well localized basis functions on each lattice site, the so‐called Wannier functions. The construction of such Wannier functions from a model Hamiltonian representation of the host metal bandstructure is discussed and the dependence of the degree of localization of these functions on both the choice of phase factors and the constraints of orthogonality examined. The value of such functions in providing an adequate set of basis functions is also critically examined for several systems of physical interest.