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

Raúl Enrique Félix-Medina, Manuel Andrés Leyva-Lucero, Salvador Meza-Aguilar () and Claude Demangeat
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Raúl Enrique Félix-Medina: Facultad de Ciencias Físico-Matemáticas de la Universidad Autónoma de Sinaloa
Manuel Andrés Leyva-Lucero: Facultad de Ciencias Físico-Matemáticas de la Universidad Autónoma de Sinaloa
Salvador Meza-Aguilar: Facultad de Ciencias Físico-Matemáticas de la Universidad Autónoma de Sinaloa
Claude Demangeat: UFR de Physique et d’Ingénierie, 3 rue de l’Université

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 4, 1-8

Abstract: 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 (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1140/epjb/e2018-80513-3

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