On multiferroicity of TTF-CA molecular crystal

文献情報

出版日 2010-10-29

DOI 10.1039/C0CP01310B

インパクトファクター 3.676

著者

原文を見る

要旨

Magnetic properties of the TTF-CA molecular crystal below the neutral to ionic transition temperature are studied using the embedded cluster approach in combination with density functional theory. The calculated values of the Heisenberg exchange integral between the neighboring TTF and CA molecules stacked along the crystallographic axis a suggest that the ionic phase of the TTF-CA can be described as an alternating antiferromagnetic spin-1/2 Heisenberg chain with the exchange integral J = 1124 cm−1 and the alternation parameter δ = 0.46. Although the combination of ferroelectricity of the ionic phase with the antiferromagnetic ordering renders TTF-CA multiferroic (as predicted theoretically in G. Giovannetti et al., Phys. Rev. Lett., 2009, 103, 266401), the large value of the alternation parameter should result in a nonmagnetic ground state of this phase. The dependence of the magnetic coupling parameters on the crystal structure is studied and the implications for experimental observation of magnetic properties of TTF-CA are discussed.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.