Electronic and magnetic properties of an organic multiferroic: (C2H5NH3)2CuCl4

(C2H5NH3)2CuCl4 was proposed to be a ferroelectric material with dominant ferromagnetic interactions. Using first-principles calculations we find that the insulating state and in-plane ferromagnetism induced by dz2−x2-dz2−y2 orbital order can be expressed well by generalized gradient approximation (...

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Bibliographic Details
Published in:Journal of magnetism and magnetic materials 2013-11, Vol.346, p.91-95
Main Authors: Ding, Jun, Li, HaiSheng, Wen, LiWei, Kang, XiuBao, Li, HaiDong, Zhang, JianMin
Format: Article
Language:English
Subjects:
Approximation
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Critical pressure
Distortion
Electronics
Exact sciences and technology
Exchange and superexchange interactions
Ferromagnetic materials
Insulators
Magnetic properties and materials
Magnetic property
Magnetically ordered materials: other intrinsic properties
Mathematical analysis
Orbital order
Orbitals
Organic multiferroic
Physics
Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source x-ray scattering, etc.)
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Summary:(C2H5NH3)2CuCl4 was proposed to be a ferroelectric material with dominant ferromagnetic interactions. Using first-principles calculations we find that the insulating state and in-plane ferromagnetism induced by dz2−x2-dz2−y2 orbital order can be expressed well by generalized gradient approximation (GGA) at ambient pressure. While the Jahn Teller distortion (JTD) is suppressed under critical pressure of 4GPa, as a result the new dz2 orbital order leads to in-plane antiferromagnetism. Meanwhile the conventional GGA gives a wrong metal state. Our results suggest that (C2H5NH3)2CuCl4 is a strong correlated charge transfer insulator, while the depress of JTD by pressure changes it to a Mott Hubbard insulator. •First-principles calculations were carried out to investigate (C2H5NH3)2CuCl4.•The in-plane magnetic property is determined by the type of Jahn Teller distortion.•EA2CuCl4 is a strongly correlated charge transfer insulator at ambient pressure.•EA2CuCl4 changes to a Mott Hubbard insulator under critical pressure of 4GPa.•The charge transfer insulator to Mott Hubbard insulator transition was analyzed.
ISSN:0304-8853
DOI:10.1016/j.jmmm.2013.07.018