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Title: On the response of large systems to electrostatic fields

By modifying the surfaces of a macroscopic regular system it is possible to modify the dipole moment per unit by an amount equal to a lattice vector times the elementary charge. Alternatively, we may ignore the surfaces and treat the system as being infinite and periodic. In that event the dipole moment per unit is determined only up to an additive term equal to a lattice vector times the elementary charge. Beyond mathematical arguments we show, through model calculations, that the two cases are completely equivalent, even though the origin of the additive term is very different. The response of extended systems to electrostatic fields — including internal structure, piezoelectricity, bulk charge density, and (hyper)polarizabilities — depends upon this term and is, thereby, surface-dependent. The case of piezoelectricity is analyzed in some detail.
Authors:
 [1] ;  [2]
  1. Physical and Theoretical Chemistry, University of Saarland, 66123 Saarbrücken (Germany)
  2. Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106 (United States)
Publication Date:
OSTI Identifier:
22390885
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CHARGE DENSITY; DIPOLE MOMENTS; ELECTROSTATICS; PERIODICITY; PIEZOELECTRICITY; POLARIZABILITY; SURFACES; VECTORS