Modeling of Glycine Polymorphic and Switching Properties

Bystrov, V.S., Hosseini, E. , Kholkin, A.L., Bdikin, I. and Kopyl, S. (2014) Modeling of Glycine Polymorphic and Switching Properties. In: 2013 Joint IEEE International Symposium on Applications of Ferroelectric and Workshop on Piezoresponse Force Microscopy (ISAF/PFM), Prague, Czech Republic, 21-25 Jul 2013, pp. 38-40. ISBN 9781467359962 (doi:10.1109/ISAF.2013.6748732)

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Main results of the modeling and computational studies of two the most interesting non-centro-symmetric polymorphic glycine structures: β-glycine (space group P2 1 ) and γ-glycine (space group P3 2 ), are presented in this work. These structures reveal piezoelectric and polar properties. But the value of polarization is not clear as well it's switching behaviour. In this work computational modelling of both glycine polymorphic crystal structures were performed using combined method with Local Density Approximation (LDA) first principle calculations of atomic optimized crystal structures on Linux cluster and with molecular semi-empirical PM3 calculations by HyperChem 8.0 This computational study is corroborated by measured nanoscale data obtained by atomic force and piezo-response force microscopy (AFM / PFM).

Item Type:Conference Proceedings
Glasgow Author(s) Enlighten ID:Seyed Hosseini, Dr Ensieh
Authors: Bystrov, V.S., Hosseini, E., Kholkin, A.L., Bdikin, I., and Kopyl, S.
College/School:College of Science and Engineering > School of Engineering > Electronics and Nanoscale Engineering
Published Online:27 February 2014

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