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Incompletely symmetric non‐bloch electron states in perfect cubic crystals. III. Density of dynamical observables in the FCC lattice
Author(s) -
Kunert A.
Publication year - 1978
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.560140204
Subject(s) - observable , eigenfunction , operator (biology) , lattice (music) , physics , quantum mechanics , mathematical physics , reciprocal lattice , electron , crystal (programming language) , eigenvalues and eigenvectors , chemistry , biochemistry , repressor , computer science , transcription factor , acoustics , diffraction , gene , programming language
The operators of dynamical observables of the crystal electron (velocity vector components. reciprocal mass tensor components and their functions) commute with the energy operator; hence, the averages of these observables can be adequately approximated by the eigenfunctions for the energy operator. Calculations of the averages were based on the LCAO eigenfunctions classified according to incompletely symmetric irreducible representations of the point group of the cubic crystal, and a similar classification was made for the averages.