Eur. Phys. J. B 39, 283-286 (2004)
https://doi.org/10.1140/epjb/e2004-00192-y

First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer

¹ Department of Physics and State Key Laboratory of Laser Technology, Huazhong University of Science and Technology, Wuhan 430074, P.R. China
² International Center of Materials Physics, The Chinese Academy of Science, Shengyang 110015, P.R. China

Corresponding authors: ^a klyao@hust.edu.cn wl-zl41@163.com

Received: 29 May 2003
Revised: 5 October 2003
Published online: 12 July 2004

Abstract

Density-functional theory (DFT) with generalized gradient approximation (GGA) is applied to study the electronic structure and the magnetic properties of ferromagnet [ Cu(-C₄H₂O(NH] _n(H₂O)_m. The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a stable half-metal-ferromagnetic ground state, and that there exists a dominant ferromagnetic interaction arising from the alkoxo-bridged dimeric part of the compound. The spin magnetic moment 1.0 per molecule mainly comes from the Cu ion with little contribution from O, N, C anion.