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Ab initio study of atomic ordering and spin-glass transition in dilute CuMn alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 2Article in journal (Refereed) Published
Abstract [en]

An archetypical spin-glass metallic alloy, Cu0.83Mn0.17, is studied by means of an ab initio based approach. First-principles calculations are employed to obtain effective chemical, strain-induced, and magnetic exchange interactions, as well as static atomic displacements, and the interactions are subsequently used in thermodynamic simulations. It is shown that the calculated atomic and magnetic short-range order accurately reproduces the results of neutron-scattering experiments. In particular, it is confirmed that the alloy exhibits a tendency toward ordering and the corresponding ordered phase is revealed. The magnetic structure is represented by spin-spiral clusters accompanied by weaker ferromagnetic short-range correlations. The spin-glass transition temperature obtained in Monte Carlo simulations by a finite-size scaling technique, 57 K, is in reasonable agreement with experimental data, 78 K.

Place, publisher, year, edition, pages
2009. Vol. 79, no 2
Keyword [en]
ab initio calculations, copper alloys, exchange interactions, (electron), ferromagnetic materials, magnetic structure, magnetic, transition temperature, manganese alloys, Monte Carlo methods, spin, glasses, short-range order, neutron-polarization-analysis, total-energy, calculations, density-wave magnetism, 1st-principles theory, exchange, interactions, mictomagnetic cumn, manganese alloys, copper-manganese, mn alloys
Identifiers
URN: urn:nbn:se:kth:diva-18144DOI: 10.1103/PhysRevB.79.024428ISI: 000262978100073Scopus ID: 2-s2.0-60349117392OAI: oai:DiVA.org:kth-18144DiVA: diva2:336190
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Ruban, Andrei V.Johansson, Börje
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