Strain engineering of the CeNi5 system

Shuttleworth, I.G. ORCID: 0000-0001-8655-9718, 2016. Strain engineering of the CeNi5 system. Magnetochemistry, 2 (4), p. 39. ISSN 2312-7481

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Abstract

The effect of strain on the CeNi5 system has been investigated using density functional theory (DFT). The studies have shown that localised Ce 4f and Ni 3d states carry the magnetic moment of the material. The Ce 4f moment remains relatively unchanged during strain whereas the Ni 3d moment increases as the strain becomes increasingly tensile in both the basal and non-basal directions. A significant strain-dependent interaction exists between delocalised, non-magnetic Ce 6s–Ni 4s states. A weaker group of Ni 3d–Ce 6s/Ni 4s and Ni 3d–Ni 3d interactions exist, indicating that competing localised and delocalised mechanisms act on the Ni 3d states during strain.

Item Type: Journal article
Publication Title: Magnetochemistry
Creators: Shuttleworth, I.G.
Publisher: MDPI
Date: 2016
Volume: 2
Number: 4
ISSN: 2312-7481
Identifiers:
NumberType
10.3390/magnetochemistry2040039DOI
magnetochemistry2040039Publisher Item Identifier
Divisions: Schools > School of Science and Technology
Depositing User: Linda Sullivan
Date Added: 02 Nov 2016 12:01
Last Modified: 12 Oct 2017 08:02
URI: http://irep.ntu.ac.uk/id/eprint/29018

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