Issue Information
روزنامه با شماره پیاپی سال 2014
Pages
5
From page
47
To page
51
Abstract
Electronic structure, spontaneous polarization and dielectric properties of the hydrogen-bonded ferroelectrics [MIICl3(H-MPPA)] (M=Co and Zn) are investigated based on density functional theory (DFT). Their energy band structures reveal they are insulators with wide band gaps, and there is evidence of hybridization between Zn, Co 3d and Cl 2p states. The large spontaneous polarization means that the two compounds are promising ferroelectrics. In addition, the origin of the spontaneous polarization of the two compounds is found to result from the identical orientation of the symmetric NH⋯Cl hydrogen bonds.
Journal title
Acta Tropica
Serial Year
2014
Journal title
Acta Tropica
Record number
1751582
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