Strain effects on the structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface from first principles

Magali Benoit, Nicolas Combe, Anne Ponchet, Joseph Morillo, and Marie-José Casanove
Phys. Rev. B 90, 165437 – Published 30 October 2014

Abstract

The structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface are investigated as a function of the in-plane strain using density functional theory calculations for two different Au slab thicknesses: 2 and 8 monolayers. The structural and magnetic properties are analyzed by studying the interlayer distance in the direction perpendicular to the interface and the atomic magnetic moments of Fe atoms, as a function of the in-plane strain. The structural study evidences both the bulk elastic and surface and interface contributions. The atomic magnetic moments of Fe atoms are essentially dependent on their local environment (number and distance of the Fe first neighbors). Thermodynamic properties of the interface are investigated through the calculation of the interface energy and interface stress. These thermodynamic quantities are subsequently used in a simple model to evaluate the strain state of an ideal spherical symmetric Fe@Au core-shell nanoparticle. The surface elastic effects are found to be significant for nanoparticles of diameter smaller than 20 nm and predominant for diameters smaller than 2.3 nm. Interface elastic effects are weaker than surface elastic effects but can not be neglected for very small nanoparticles (1.9 nm) or for thin shells.

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  • Received 11 July 2014
  • Revised 8 September 2014

DOI:https://doi.org/10.1103/PhysRevB.90.165437

©2014 American Physical Society

Authors & Affiliations

Magali Benoit1, Nicolas Combe1,2, Anne Ponchet1, Joseph Morillo1,2, and Marie-José Casanove1

  • 1CEMES CNRS UPR8011, 29 rue Jeanne Marvig, 31055 Toulouse Cedex, France
  • 2Université Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse, France

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Issue

Vol. 90, Iss. 16 — 15 October 2014

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