Dynamical-charge neutrality at a crystal surface

Details Dynamical-charge neutrality at a crystal surface Dynamical-charge neutrality at a crystal surface

1997-01-27

arxiv.org/abs/cond-mat/9701194v1

Physics

Condensed Matter

Materials Science

4 pages, latex file, 1 postscript figure automatically included

Scientific paper

10.1103/PhysRevB.57.5742

For both molecules and periodic solids, the ionic dynamical charge tensors which govern the infrared activity are known to obey a dynamical neutrality condition. This condition enforces their sum to vanish (over the whole finite system, or over the crystal cell, respectively). We extend this sum rule to the non trivial case of the surface of a semiinfinite solid and show that, in the case of a polar surface of an insulator, the surface ions cannot have the same dynamical charges as in the bulk. The sum rule is demonstrated through calculations for the Si-terminated SiC(001) surface.

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