First-principles study of spontaneous polarization in tetrathiafulvalene-p-chloranil (TTF-CA)

被引：39

作者：

Ishibashi, Shoji ^{[1
]}

Terakura, Kiyoyuki ^{[2
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan

[2] JAIST, RCIS, Nomi, Ishikawa 9231292, Japan

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 11期

关键词：

Tetrathiafulvalene-p-chloranil (TTF-CA); First-principles calculation; Spontaneous polarization; IONIC PHASE-TRANSITION; CHARGE-TRANSFER; DISCOVERY; CRYSTALS;

D O I：

10.1016/j.physb.2009.11.019

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have performed first-principles calculations on the organic compound tetrathiafulvalene-p-chloranil (TTF-CA TTF= C(6)H(4)S(4) CA = C(6)Cl(4)O(2)) in order to evaluate its spontaneous polarization The obtained value on the experimental structure is 0 10C/m(2) while It is 0 12 C/m(2) on the structure with the computationally optimized atomic positions These values are significantly larger than the existing experimental value of 0 4 x 10(2) C/m(2) [E Collet PhD Thesis University of Rennes 1 1999] The origin of the calculated large spontaneous polarization is discussed (C) 2009 Elsevier B V All rights reserved

引用

页码：S338 / S340

页数：3

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