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Orthogonalized Augmented Plane‐Wave Method for the Solution of the Energy Band Problem in Solids
Author(s) -
Chatterjee S.,
Sinha P.
Publication year - 1977
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.2220810209
Subject(s) - wurtzite crystal structure , brillouin zone , plane wave , electronic band structure , semiconductor , conduction band , band gap , condensed matter physics , electron , materials science , thermal conduction , direct and indirect band gaps , physics , quantum mechanics , optoelectronics , diffraction
The advantages of the OPW and the APW methods are combined to formulate a method for the solution of the energy band problem in solids. Here the valence and the conduction electrons described by the APW's are orthogonalized to the core states constructed by the tight‐binding approximation. The method is applied to wurtzite ZnS and used to obtain the energy values at the highest‐symmetry points – Γ and A – inside the Brillouin zone. The preliminary results appear to indicate that wurtzite ZnS is a semiconductor. The various band gaps calculated from these band energy data are compared with experiments and other theoretical calculations.