Valence bands and Davydov splittings in solid ortho-hydrogen
- 11 June 1973
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 6 (11), 1926-1932
- https://doi.org/10.1088/0022-3719/6/11/018
Abstract
Starting from the Coulson model for the ground state of H2, the valence electronic states of ortho-hydrogen crystals are calculated. The maximum value of the Davydov splittings is 1.1 eV at k=0. It is shown that at any point of the Brillouin zone cube edges the Davydov splittings vanish because of time reversal symmetry and all valence bands become degenerate. The effect of isotropic pressure on the valence bands is also calculated.Keywords
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