Skip to Content
No preview available

Actions

Download Analytics Citations

Export to: EndNote  |  Zotero  |  Mendeley

Collections

This file is not currently in any collections.

Exchange constants in molecule-based magnets derived from density functional methods Open Access

Cu(pyz)(NO3)2 is a quasi-one-dimensional molecular antiferromagnet that exhibits three-dimensional long-range magnetic order below T N = 110 mK due to the presence of weak interchain exchange couplings. Here, we compare calculations of the three largest exchange coupling constants in this system using two techniques based on plane-wave basis-set density functional theory: (i) a dimer fragment approach and (ii) an approach using periodic boundary conditions. The calculated values of the large intrachain coupling constant are found to be consistent with experiment, showing the expected level of variation between different techniques and implementations. However, the interchain coupling constants are found to be smaller than the current limits on the resolution of the calculations. This is due to the computational limitations on convergence of absolute energy differences with respect to basis set, which are larger than the interchain couplings themselves. Our results imply that errors resulting from such limitations are inherent in the evaluation of small exchange constants in systems of this sort, and that many previously reported results should therefore be treated with caution.

Descriptions

Resource type
Dataset
Contributors
Creator: Lancaster, Tom 1
Contact person: Lancaster, Tom 1
Creator: Clark, Stewart 1
Creator: Thomas, Iori 1
1 Durham University, UK
Funder
Engineering and Physical Sciences Research Council
Research methods
Other description
Keyword
Subject
Location
Language
Cited in
10.1103/PhysRevB.96.094403
Identifier
ark:/32150/r2cv43nw81c
doi:10.15128/r2cv43nw81c
Rights
All rights reserved All rights reserved
Publisher
Durham University
Date Created

File Details

Depositor
T. Lancaster
Date Uploaded
Date Modified
15 September 2017, 08:09:25
Audit Status
Audits have not yet been run on this file.
Characterization
File format: x-tar (POSIX tar archive (GNU), TAR)
Mime type: application/x-tar
File size: 1114859520
Last modified: 2017:09:13 09:08:37+01:00
Filename: FinalArchiveForPaper.25.08.17.tar
Original checksum: 3b21f6dd9d35eddc4509f1e4a7ebcb25
Activity of users you follow
User Activity Date
User S. Palucha has updated Exchange constants in molecule-based magnets derived from density functional methods 3 months ago
User S. Palucha has updated Exchange constants in molecule-based magnets derived from density functional methods 3 months ago