Multiferroicity in TTF-CA Organic Molecular Crystals Predicted through Ab Initio Calculations

被引：90

作者：

Giovannetti, Gianluca ^{[1
]}

Kumar, Sanjeev ^{[2
,3
,4
]}

Stroppa, Alessandro ^{[1
]}

van den Brink, Jeroen ^{[4
,5
,6
,7
,8
]}

Picozzi, Silvia ^{[1
]}

机构：

[1] CNR, INFM, CASTI Reg Lab, I-67100 Laquila, Italy

[2] Univ Twente, Fac Sci & Technol, NL-7500 AE Enschede, Netherlands

[3] Univ Twente, MESA Res Inst, NL-7500 AE Enschede, Netherlands

[4] Leiden Univ, Inst Lorentz Theoret Phys, Leiden, Netherlands

[5] Stanford Univ, Stanford Inst Mat & Energy Sci, Menlo Pk, CA USA

[6] SLAC, Menlo Pk, CA USA

[7] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 ED Nijmegen, Netherlands

[8] Leibniz Inst Solid State & Mat Res Dresden, D-01171 Dresden, Germany

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 103卷 / 26期

基金：

欧洲研究理事会;

关键词：

TOTAL-ENERGY CALCULATIONS; IONIC PHASE-TRANSITION; DENSITY FUNCTIONALS; DIELECTRIC RESPONSE; COULOMB INTERACTION; HUBBARD; SEMICONDUCTORS; POLARIZATION; CHLORANIL;

D O I：

10.1103/PhysRevLett.103.266401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We show by means of ab initio calculations that the organic molecular crystal TTF-CA is multiferroic: it has an instability to develop spontaneously both ferroelectric and magnetic ordering. Ferroelectricity is driven by a Peierls transition of the TTF-CA in its ionic state. Subsequent antiferromagnetic ordering strongly enhances the opposing electronic contribution to the polarization. It is so large that it switches the direction of the total ferroelectric moment. Within an extended Hubbard model, we capture the essence of the electronic interactions in TTF-CA, confirm the presence of a multiferroic groundstate, and clarify how this state develops microscopically.

引用

页数：4

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