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Magnetism of CrO overlayers on Fe(001)bcc surface: first principles calculations

  • Raúl Enrique Félix-Medina
  • Manuel Andrés Leyva-Lucero
  • Salvador Meza-Aguilar
  • Claude Demangeat
Regular Article
  • 54 Downloads

Abstract

Riva et al. [Surf. Sci. 621, 55 (2014)] as well as Calloni et al. [J. Phys.: Condens. Matter 26, 445001 (2014)] have studied the oxydation of Cr films deposited on Fe(001)bcc through low-energy electron diffraction, Auger electron spectroscopy and scanning tunneling microscopy. In the present work we perform a density functional approach within Quantum Expresso code in order to study structural and magnetic properties of CrO overlayers on Fe(001)bcc. The calculations are performed using DFT+U. The investigated systems include O/Cr/Fe(001)bcc, Cr/O/Fe(001)bcc, Cr0.25O0.75/Fe(001)bcc, as well as the O coverage O x /Cr/Fe(001)bcc (x = 0.25; 0.50). We have found that the ordered CrO overlayer presents an antiferromagnetic coupling between Cr and Fe atoms. The O atoms are located closer to the Fe atoms of the surface than the Cr atoms. The ground state of the systems O/Cr/Fe(001)bcc and Cr/O/Fe(001)bcc corresponds to the O/Cr/Fe(001)bcc system with a magnetic coupling c(2 × 2). The effect of the O monolayer on Cr/Fe(001)bcc changes the ground state from p(1 × 1) to c(2 × 2) and produces an enhancement of the magnetic moments. The O x overlayer on Cr/Fe(001)bcc produces an enhancement of the Cr magnetic moments.

Keywords

Solid State and Materials 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Facultad de Ciencias Físico-Matemáticas de la Universidad Autónoma de SinaloaCuliacán SinaloaMexico
  2. 2.UFR de Physique et d’Ingénierie, 3 rue de l’UniversitéStrasbourgFrance

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