Electronic and spatial structure of nanoclusters of Sn2P2S6 ferroelectric crystals View Full Text


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Article Info

DATE

2010-07-08

AUTHORS

A. I. Chobal’, I. M. Rizak, A. G. Grebenyuk, V. M. Rizak

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. More... »

PAGES

1468-1474

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s1063783410070231

DOI

http://dx.doi.org/10.1134/s1063783410070231

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1040189851


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