The effects of strain on the ordered phases of NixPt1-x (x=0.25, 0.5, and 0.75)

I. G. Shuttleworth

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

The effects of strain on the ordered L10 and L12 phases of PtxNi1−x (x = 0.25, 0.5, and 0.75) have been investigated using both scalar and vector relativistic density functional theory (DFT). The spin orbit correction (SOC) orders the local magnetic moment vector along ΓR (ΓA) diagonal of the L12 (L10) phases. Applying tensile (compressive) strain to each phase causes the local magnetic moment of the crystal to increase (decrease). The SOC component of the local magnetic moment is independent of the stress applied to the crystal.
Original languageEnglish (US)
Pages (from-to)41-47
Number of pages7
JournalCHEMICAL PHYSICS LETTERS
Volume689
DOIs
StatePublished - Oct 9 2017
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2022-06-03
Acknowledgements: This work was supported by the computational resources of the Supercomputing Laboratory at the King Abdullah University of Science & Technology (KAUST) and by the author's membership of the UK's HEC Materials Chemistry Consortium, which is funded by the EPSRC (EP/L000202) and used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk).
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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