Electronic and spatial structure of nanoclusters of Sn2P2S6 ferroelectric crystals

被引：0
|
作者：
A. I. Chobal’
I. M. Rizak
A. G. Grebenyuk
V. M. Rizak
机构：
[1] Uzhgorod National University,Chuĭko Institute of Surface Chemistry
[2] Dnepropetrovsk National University,undefined
[3] National Academy of Sciences of Ukraine,undefined
来源：
Physics of the Solid State | 2010年 / 52卷
关键词：
Density Functional Theory; Valence Band; Molecular Orbital; Density Functional Theory Method; Paraelectric Phase;
D O I：
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中图分类号：
学科分类号：
摘要：
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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页码：1468 / 1474
页数：6
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