Ab initio study of atomic ordering and spin-glass transition in dilute CuMn alloys

Abstract

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.

36 pages, 12 figures

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Cited by in corpus (5)

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• Heisenberg Spin Glass Experiments and the Chiral Ordering Scenario
• Spin-glass dynamics: experiment, theory and simulation
• (Fe,Sn)4N alloy as a model spin-glass system with short-range competing interactions on a nonfrustrated simple cubic lattice