Published February 2008
| Version v1
Journal article
The electronic structure and the ferromagnetic properties of [Cu(mal)(DMF)]n(mal=malonate dianion, DMF=N,N-dimethylformamide)
- 1. International Center of Materials Physics, Chinese Academy of Science, Shenyang 110015 (China)
- 2. Department of Physics, Huazhong University of Science and Technology, Wuhan 430074 (China)
- 3. State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210093 (China)
- 4. Tongji Hospital, Huazhong University of Science and Technology, Wuhan 430074 (China)
Description
We present first-principles study on the magnetic properties of the 3D metal-ligand coordination polymer [Cu(mal)(DMF)]n within the framework of density functional theory (DFT) by using the full-potential linearized augmented plane-wave (FP-LAPW) method. The total and partial density of states (DOS), the band structure, and the atomic spin magnetic moment of [Cu(mal)(DMF)]n are calculated. The calculation reveals that [Cu(mal)(DMF)]n is a ferromagnetic semiconductor. The calculated spin magnetic moment is about 1.000 μB per molecule, which is in agreement with experimental value
Availability note (English)
Available from http://dx.doi.org/10.1016/j.jmmm.2007.07.004Additional details
Identifiers
- DOI
- 10.1016/j.jmmm.2007.07.004;
- PII
- S0304-8853(07)00802-5;
Publishing Information
- Journal Title
- Journal of Magnetism and Magnetic Materials
- Journal Volume
- 320
- Journal Issue
- 3-4
- Journal Page Range
- p. 458-462
- ISSN
- 0304-8853
- CODEN
- JMMMDC
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39063966
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- COPPER COMPLEXES; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; FERROMAGNETIC MATERIALS; LIGANDS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; POLYMERS; SEMICONDUCTOR MATERIALS; WAVE PROPAGATION
- Descriptors DEC
- CALCULATION METHODS; COMPLEXES; MAGNETIC MATERIALS; MATERIALS; PHYSICAL PROPERTIES; TRANSITION ELEMENT COMPLEXES; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.