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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.

12 Issues per year


IMPACT FACTOR 2016: 3.179

CiteScore 2016: 3.30

SCImago Journal Rank (SJR) 2016: 1.097
Source Normalized Impact per Paper (SNIP) 2016: 2.592

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2196-7105
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Volume 228, Issue 12 (Dec 2013)

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Symmetry and the polar state of condensed molecular matter

Jürg Hulliger
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  • Department of Chemistry and Biochemistry, University of Berne, Freiestr. 3, 3012 Bern, Switzerland
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/ Thomas Wüst
  • Department of Chemistry and Biochemistry, University of Berne, Freiestr. 3, 3012 Bern, Switzerland
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/ Mathias Rech
  • Department of Chemistry and Biochemistry, University of Berne, Freiestr. 3, 3012 Bern, Switzerland
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Abstract

Polar molecular crystals seem to contradict a quantum mechanical statement, according to which no stationary state of a system features a permanent electrical polarization. By stationary we understand here an ensemble for which thermal averaging applies. In the language of statistical mechanics we have thus to ask for the thermal expectation value of the polarization in molecular crystals. Nucleation aggregates and growing crystal surfaces can provide a single degree of freedom for polar molecules required to average the polarization. By means of group theoretical reasoning and Monte Carlo simulations we show that such systems thermalize into a bi-polar state featuring zero bulk polarity. A two domain, i.e. bipolar state is obtained because boundaries are setting up opposing effective electrical fields. Described phenomena can be understood as a process of partial ergodicity-restoring. Experimentally, a bi-polar state of molecular crystals was demonstrated using phase sensitive second harmonic generation and scanning pyroelectric microscopy

Keywords: Bi-polar state; Condensed molecular matter; Electrical polarization; Monte Carlo simulation; Thermal equilibrium; Symmetry

    About the article

    Published in Print: 2013-12-01


    Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.2013.1654.

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