Electronic and magnetic properties of an organic multiferroic: (C(2)H(5)NH(3))(2)CuCl(4)

(C(2)H(5)NH(3))(2)CuCl(4) 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 d(z(2)-x(2))-d(z(2)-y(2)) orbital order can be expressed well by generalized gr...

Full description

Saved in:
Bibliographic Details
Published in:Journal of magnetism and magnetic materials 2013-01, 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
Critical pressure
Distortion
Electronics
Ferromagnetic materials
Insulators
Mathematical analysis
Orbitals
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:(C(2)H(5)NH(3))(2)CuCl(4) 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 d(z(2)-x(2))-d(z(2)-y(2)) 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 4 GPa, as a result the new d(z(2)) orbital order leads to in-plane antiferromagnetism. Meanwhile the conventional GGA gives a wrong metal state. Our results suggest that (C(2)H(5)NH(3))(2)CuCl(4) is a strong correlated charge transfer insulator, while the depress of JTD by pressure changes it to a Mott Hubbard insulator.
ISSN:0304-8853