Logsdail, AJ;
Downing, CA;
Catlow, CRA;
Sokol, AA;
(2017)
Magnetic coupling constants for MnO as calculated using hybrid density functional theory.
Chemical Physics Letters
, 690
pp. 47-53.
10.1016/j.cplett.2017.10.027.
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Abstract
The properties of MnO have been calculated using generalised gradient approximation (GGA-) and hybrid (h-) density functional theory (DFT), specifically variants of the popular PBE and PBESol exchange–correlation functionals. The GGA approaches are shown to be poor at reproducing experimental magnetic coupling constants and rhombohedral structural distortions, with the PBESol functional performing worse than PBE. In contrast, h-DFT results are in reasonable agreement with experiment. Calculation of the Néel temperatures using the mean-field approximation gives overestimates relative to experiment, but the discrepancies are as low as 15 K for the PBE0 approach and, generally, the h-DFT results are significant improvements over previous theoretical studies. For the Curie–Weiss temperature, larger disparities are observed between the theoretical results and previous experimental results.
| Type: | Article |
|---|---|
| Title: | Magnetic coupling constants for MnO as calculated using hybrid density functional theory |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.cplett.2017.10.027 |
| Publisher version: | http://doi.org/10.1016/j.cplett.2017.10.027 |
| Language: | English |
| Additional information: | © 2017 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). |
| Keywords: | Manganese oxide; MnO; Antiferromagnetism; Density functional theory; DFT; Coupling constants; J1,2; Néel temperature; Curie constant; Curie–Weiss temperature |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10038740 |
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