Polarization and Strong Infra-Red Activity in Compressed Solid Hydrogen

Details Polarization and Strong Infra-Red Activity in Compressed Solid Hydrogen Polarization and Strong Infra-Red Activity in Compressed Solid Hydrogen

1998-09-25

arxiv.org/abs/cond-mat/9809359v1

Physics

Condensed Matter

To appear in Phys. Rev. Lett

Scientific paper

10.1103/PhysRevLett.81.4452

Under a pressure of ~150 GPa solid molecular hydrogen undergoes a phase transition accompanied by a dramatic rise in infra-red absorption in the vibron frequency range. We use the Berry's phase approach to calculate the electric polarization in several candidate structures finding large, anisotropic dynamic charges and strongly IR-active vibron modes. The polarization is shown to be greatly affected by the overlap between the molecules in the crystal, so that the commonly used Clausius-Mossotti description in terms of polarizable, non-overlapping molecular charge densities is inadequate already at low pressures and even more so for the compressed solid.

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