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

Author:
Enrique Felix-Medina, Ratil  Andres Leyva-Lucero, Manuel  Meza-Aguilar, Salvador  Demangeat, Claude  


Journal:
EUROPEAN PHYSICAL JOURNAL B


Issue Date:
2018


Abstract(summary):

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 =3D 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 x 2). The effect of the O monolayer on Cr/Fe(001)bcc changes the ground state from p(1 x 1)down arrow to c(2 x 2) and produces an enhancement of the magnetic moments. The overlayer O-x Cr/Fe(001)bcc produces an enhancement of the Cr magnetic moments.


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