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Magnetism of CrO overlayers on Febcc surface: first principles calculations
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 w...
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Published in: | The European physical journal. B, Condensed matter physics Condensed matter physics, 2018-04, Vol.91 (4) |
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Main Authors: | , , , |
Format: | Article |
Language: | English |
Subjects: | |
Online Access: | Get full text |
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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, [Cr.sub.0.25][O.sub.0.75]/Fe(001)bcc, as well as the O coverage [O.sub.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 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 [O.sub.x] overlayer on Cr/Fe(001)bcc produces an enhancement of the Cr magnetic moments. |
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ISSN: | 1434-6028 |
DOI: | 10.1140/epjb/e2018-80513-3 |