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First-principles study of thermodynamical properties of random magnetic overlayers on fcc-Cu(001) substrate
KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.ORCID iD: 0000-0003-4341-5663
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2013 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, no 7, 075452- p.Article in journal (Refereed) Published
Abstract [en]

We present a theoretical study of the thermodynamical properties of a fcc-Cu(001) substrate covered by an iron-cobalt monolayer as well as by an incomplete iron layer. The effective two-dimensional Heisenberg Hamiltonian is constructed from first principles and the properties of exchange interactions are investigated. The Curie temperatures are estimated using the Monte Carlo (MC) simulations and compared with a simplified approach using the random-phase approximation (RPA) in connection with the virtual-crystal approach (VCA) to treat randomness in exchange integrals. Calculations indicate a weak maximum of the Curie temperature as a function of composition of the iron-cobalt overlayer. While a good quantitative agreement between RPA-VCA and MC was found for the iron-cobalt monolayer, the RPA-VCA approach fails quantitatively for low coverage due to the magnetic percolation effect. We also present a study of the effect of alloy disorder on the shape of magnon spectra of random overlayers.

Place, publisher, year, edition, pages
2013. Vol. 87, no 7, 075452- p.
Keyword [en]
Exchange Interactions, Curie-Temperature, Alloys
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-119731DOI: 10.1103/PhysRevB.87.075452ISI: 000315482500011ScopusID: 2-s2.0-84874514868OAI: diva2:612780
Swedish eā€Science Research CenterSwedish Research Council

QC 20130325

Available from: 2013-03-25 Created: 2013-03-21 Last updated: 2013-03-25Bibliographically approved

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Bergqvist, Lars
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