Symmetry-adapted linear combination of atomic orbitals bases and band-structure computation for quasi-one-dimensional solids
- 15 April 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 29 (8), 4733-4746
- https://doi.org/10.1103/physrevb.29.4733
Abstract
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 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.
Keywords
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