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Magnetic coupling constants for MnO as calculated using hybrid density functional theory

Logsdail, Andrew J., Downing, Christopher A., Catlow, C. Richard A. and Sokol, Alexey A. 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.

Item Type: Article
Date Type: Published Online
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Cardiff Catalysis Institute (CCI)
Chemistry
Publisher: Elsevier
ISSN: 0009-2614
Funders: Engineering and Physical Sciences Research Council
Date of First Compliant Deposit: 7 November 2017
Date of Acceptance: 12 October 2017
Last Modified: 28 Nov 2018 22:00
URI: http://orca.cf.ac.uk/id/eprint/106300

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