Electronic and spatial structure of nanoclusters of Sn2P2S6 ferroelectric crystals

Autor:	A. G. Grebenyuk, V. M. Rizak, I. M. Rizak, A. I. Chobal
Rok vydání:	2010
Předmět:	Crystal Materials science Solid-state physics Ab initio quantum chemistry methods Cluster (physics) Density functional theory Electronic structure Atomic physics Condensed Matter Physics Molecular physics Basis set Electronic Optical and Magnetic Materials Nanoclusters
Zdroj:	Physics of the Solid State. 52:1468-1474
ISSN:	1090-6460 1063-7834
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2a64859bb90f73431cca18b1369ce7d9 https://doi.org/10.1134/s1063783410070231 Zobrazit plný text záznamu Full text from SpringerLink