Ab initio study of atomic ordering and spin-glass transition in dilute CuMn alloys
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
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
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
IdentifiersURN: urn:nbn:se:kth:diva-18144DOI: 10.1103/PhysRevB.79.024428ISI: 000262978100073ScopusID: 2-s2.0-60349117392OAI: oai:DiVA.org:kth-18144DiVA: diva2:336190
QC 201005252010-08-052010-08-052011-01-13Bibliographically approved