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Electronic and spatial structure of nanoclusters of Sn2P2S6 ferroelectric crystals

  • Magnetism and Ferroelectricity
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Abstract

The results obtained from ab initio calculations of the optimized configuration and electronic structure of the cluster models of Sn2P2S6 ferroelectric crystals are presented. The calculations have been performed using the spin-restricted Hartree-Fock method and the density functional theory in the DZVP basis set. It has been shown that the clusters are stable and retain the topology of the simulated crystal. The influence of the cluster sizes on the properties under investigation has been analyzed.

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Authors and Affiliations

  1. Uzhgorod National University, ul. Pidhirna 46, Uzhgorod, Zakarpatskaya oblast, 88000, Ukraine

    A. I. Chobal’ & V. M. Rizak

  2. Dnepropetrovsk National University, ul. Nauki 13, Dnepropetrovsk, 49050, Ukraine

    I. M. Rizak

  3. Chuĭko Institute of Surface Chemistry, National Academy of Sciences of Ukraine, ul. Generala Naumova 17, Kiev, 03164, Ukraine

    A. G. Grebenyuk

Authors
  1. A. I. Chobal’
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  2. I. M. Rizak
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  3. A. G. Grebenyuk
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  4. V. M. Rizak
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Corresponding author

Correspondence to I. M. Rizak.

Additional information

Original Russian Text © A.I. Chobal’, I.M. Rizak, A.G. Grebenyuk, V.M. Rizak, 2010, published in Fizika Tverdogo Tela, 2010, Vol. 52, No. 7, pp. 1370–1376.

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Chobal’, A.I., Rizak, I.M., Grebenyuk, A.G. et al. Electronic and spatial structure of nanoclusters of Sn2P2S6 ferroelectric crystals. Phys. Solid State 52, 1468–1474 (2010). https://doi.org/10.1134/S1063783410070231

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  • DOI: https://doi.org/10.1134/S1063783410070231

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