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Application of the variational cellular method to semiconductors: The ZnS case
Author(s) -
Ferreira Luiz G.,
De Siqueira Manoel L.
Publication year - 1986
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.560300729
Subject(s) - semiconductor , polyatomic ion , impurity , crystal (programming language) , electronic structure , hartree , materials science , variational method , chemical physics , molecule , chemistry , computational chemistry , statistical physics , physics , atomic physics , quantum mechanics , computer science , optoelectronics , programming language
We have developed a new version of the variational cellular method for the calculation of the electronic structure of polyatomic systems. It is a very attractive method for large systems, such as solids and large molecules, and capable of giving calculated results with a degree of precision at least as good as those obtained by Hartree–Fock calculations. We are now improving the method by the introduction of crystalline boundary conditions with the intention to apply it to the study of impurities in semiconductors. The results for the ZnS clusters simulating the pure crystal show that the method leads to a fairly consistent description of the bulk electronic structure.