Résumé
A method to derive LCAO bases adapted to the symmetry of a quasi-one-dimensional crystal is presented. The complete solution is given for chains of L(2q)qmc line-group symmetry in general and for the beryllium hydride polymer and tetracyanoplatinate chain in particular. We also give a quantitative account of computational reductions and discuss band touchings and slopes, crystal-field splitting, and selection rules for direct optical absorption.
langue originale | Anglais |
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Pages (de - à) | 4733-4747 |
Nombre de pages | 15 |
journal | Physical review. B, Condensed matter |
Volume | 29 |
Les DOIs | |
Etat de la publication | Publié - 1984 |