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Ab initio study of ...
Ab initio study of atomic ordering and spin-glass transition in dilute CuMn alloys
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- Peil, O. E. (author)
- Uppsala universitet,Institutionen för fysik och materialvetenskap
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- Ruban, Andrei V. (author)
- KTH,Tillämpad materialfysik
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- Johansson, Börje (author)
- Uppsala universitet,KTH,Tillämpad materialfysik,Institutionen för fysik och materialvetenskap
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(creator_code:org_t)
- 2009
- 2009
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 79:2
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- 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
- Physics
Publication and Content Type
- ref (subject category)
- art (subject category)
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