Data di Pubblicazione:
1998
Citazione:
Dynamical-charge neutrality at a crystal surface / Ruini, Alice; Resta, R.; And Baroni, S.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - ELETTRONICO. - 57:(1998), pp. 5742-5745. [10.1103/PhysRevB.57.5742]
Abstract:
For both molecules and periodic solids, ionic dynamical charge tensors-measuring the coupling of electric fields to ionic displacements-are known to obey a dynamical neutrality condition. This condition forces their sum to vanish over the whole finite system, or over the crystal cell, respectively. We extend this sum rule to the nontrivial case of the surface of a semi-infinite 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 a couple of SiC surfaces.
Tipologia CRIS:
Articolo su rivista
Keywords:
Semiconductor surface; acoustic sum rule; dynamical charge
Elenco autori:
Ruini, Alice; Resta, R.; And Baroni, S.
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