A first-principles theory of ferromagnetic phase transitions in metals

Györffy, B. L.; Pindor, A J; Staunton, J. B.; Stocks, G. M.; Winter, H.

doi:10.1088/0305-4608/15/6/018

Cited by 898 publications

(806 citation statements)

References 67 publications

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“…In most materials, local magnetic moments do survive above the magnetic transition temperature, and hence a proper treatment of magnetic disorder is essential for the predictive description and exploration of materials properties, especially close to the order-disorder transition temperature, the Curie T C or Néel T N for FM and AFM materials, respectively [91]. An approach used to model the PM state of MAX phases [7,10,28] is the disordered local moments (DLM) method [92] where a solid solution with 50% up and 50% down spins on the M sublattice is simulated using the special quasi-random structures (SQS) method [93]. For Mn-containing MAX phases, such as (Cr 0.5 Mn 0.5 ) 2 AlC [7] and Mn 2 GaC [28], the DLM method works with sustained disorder and non-zero local magnetic moments after electronic relaxation.…”

Section: Identification Of Magnetic Ground-statementioning

confidence: 99%

Magnetic MAX phases from theory and experiments; a review

Ingason

Dahlqvist

Rosén

2016

J. Phys.: Condens. Matter

105

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This review presents MAX phases (M is a transition metal, A an A-group element, X is C or N), known for their unique combination of ceramic/metallic properties, as a recently uncovered family of novel magnetic nanolaminates. The first created magnetic MAX phases were predicted using density functional theory through evaluation of phase stability, and subsequently synthesized as heteroepitaxial thin films. All magnetic MAX phases reported to date, in bulk or thin film form, are based on Cr and/or Mn, and they include (Cr,Mn)2AlC, (Cr,Mn)2GeC, (Cr,Mn)2GaC, (Mo,Mn)2GaC, and (V,Mn)3GaC2, Cr2AlC, Cr2GeC and Mn2GaC. A variety of magnetic properties have been found, such as ferromagnetic response well above room temperature and structural changes linked to magnetic anisotropy. In this paper, theoretical as well as experimental work performed on these materials to date is critically reviewed, in terms of methods used, results acquired, and conclusions drawn. Open questions concerning magnetic characteristics are discussed, and an outlook focused on new materials, superstructures, property tailoring and further synthesis and characterization is presented.

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Section: Identification Of Magnetic Ground-statementioning

confidence: 99%

Magnetic MAX phases from theory and experiments; a review

Ingason

Dahlqvist

Rosén

2016

J. Phys.: Condens. Matter

105

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“…These "local moment" degrees of freedom produce local magnetic fields centered at the lattice sites which in turn affect the electronic motions and are self-consistently maintained by them. The theory of Disordered Local Moments (DLM) in conjunction with the Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) was proposed twentyfive years ago by Györffy et al 10 and has recently been generalized by Staunton et al [17][18][19] to include relativistic effects. Here we give a short summary of the method as applied to the consideration of the paramagnetic state.…”

Section: B the Relativistic Disordered Local Moment Schemementioning

confidence: 99%

Atomistic spin model based on a spin-cluster expansion technique: Application to the IrMn3/Co interface

et al. 2011

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In order to derive tensorial exchange interactions and local magnetic anisotropies in itinerant magnetic systems, an approach combining the Spin-Cluster Expansion with the Relativistic Disordered Local Moment scheme is introduced. The theoretical background and computational aspects of the method are described in detail. The exchange interactions and site resolved anisotropy contributions for the IrMn3/Co(111) interface, a prototype for an exchange bias system, are calculated including a large number of magnetic sites from both the antiferromagnet and ferromagnet. Our calculations reveal that the coupling between the two subsystems is fairly limited to the vicinity of the interface. The magnetic anisotropy of the interface system is discussed, including effects of the Dzyaloshinskii-Moriya interactions that appear due to symmetry breaking at the interface.

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“…To calculate the direct coupling between the Fe II layers, we model the paramagnetic state using the disordered local moment approach and calculate the Fe II -Fe II exchange parameters J ij using the linear-response formalism [28]. The local moments on the Fe I site vanish in this approach.…”

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confidence: 99%