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Quantum model of coherent X‐ray diffraction: Extension to Bloch orbitals
Author(s) -
Goldberg M. J.,
Massa L. J.
Publication year - 1983
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.560240110
Subject(s) - atomic orbital , diffraction , formalism (music) , bloch wave , quantum mechanics , physics , density matrix , linear combination of atomic orbitals , electronic structure , quantum , molecular orbital theory , electron , condensed matter physics , art , musical , visual arts
The description of electron density in solids by quantum theory and by x‐ray diffraction experiments should closely coincide. A formalism for describing the electronic structure of single crystals in terms of a density matrix is presented. Iterative equations for calculating the density matrix in a basis of Bloch orbitals using measured crystallographic intensity data are derived. Numerical results are presented. The Bloch orbital formalism explicitly accounts for the mutual interaction of atoms in different unit cells, and is useful for insulators, semiconductors, and metals.