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Self‐Consistent APW –k · p method. II. Application to NaCl
Author(s) -
Da Cunha Lima I. C.,
Da Silva A. Ferreira,
Parada N. J.
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560200417
Subject(s) - eigenvalues and eigenvectors , convergence (economics) , momentum (technical analysis) , matrix (chemical analysis) , tin , operator (biology) , reciprocal , space (punctuation) , position and momentum space , mathematics , point (geometry) , physics , mathematical analysis , mathematical physics , chemistry , quantum mechanics , computer science , geometry , biochemistry , linguistics , philosophy , organic chemistry , finance , chromatography , repressor , transcription factor , economics , gene , economic growth , operating system
The self‐consistent APW – k · p method is utilized to obtain the band structure of NaCl in the “muffin‐tin” approximation. Qe have investigated the convergence of many intermediate results, e.g., crystalline potential, matrix elements of the momentum operator, and energy eigenvalues at the Γ point. The summation in reciprocal space, included in the definition of the matrix D of the theory, is performed by direct sum and also by a special points technique. For the convergence criteria used, the results converged after five iterations.