Temperature Dependent Magnetic Anisotropy in Metallic Magnets from an<i>Ab Initio</i>Electronic Structure Theory:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>L</mml:mi><mml:msub><mml:mn>1</mml:mn><mml:mn>0</mml:mn></mml:msub></mml:math>-Ordered FePt

Staunton, J. B.; Ostanin, S.; Razee, S. S. A.; Győrffy, Balázs; Szunyogh, L.; Ginatempo, B.; Bruno, E.

doi:10.1103/physrevlett.93.257204

Cited by 183 publications

(149 citation statements)

References 35 publications

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“…In particular, in combination with density functional theory [2][3][4][5] ͑DFT͒ and the Korringa-Kohn-Rostoker method of band theory, [6][7][8] it provides a fully first-principles description of such systems. A long history of successful applications [9][10][11][12][13][14] attests to the utility and accuracy to which the method is capable.…”

Section: Introductionmentioning

confidence: 99%

Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker nonlocal coherent potential approximation

Tulip

Staunton

Lowitzer³

et al. 2008

Phys. Rev. B

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We present an ab initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker nonlocal coherent potential approximation. Our formalism is based on the single-particle Kubo-Greenwood linear response and provides a natural means of incorporating the effects of short-range order upon the transport properties. We demonstrate the efficacy of the formalism by examining the effects of short-range order and clustering upon the transport properties of disordered AgPd and CuZn alloys.

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Section: Introductionmentioning

confidence: 99%

Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker nonlocal coherent potential approximation

Tulip

Staunton

Lowitzer³

et al. 2008

Phys. Rev. B

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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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“…The disordered local moment (DLM) scheme of the density functional theory [14] is an extremely useful mean field description of a magnetic system. The DLM was implemented within the Korringa-Kohn-Rostoker (KKR) electronic structure method by Györffy et al [14] and extended to relativistic electron theory by Staunton et al [22,23,24]. Lately, the SCE method was combined with the relativistic disordered local moment (RDLM) scheme to determine the parameters of the spin Hamiltonian in Eq.…”

Section: Theory and Computational Detailsmentioning

confidence: 99%

Spin-correlations and magnetic structure in an Fe monolayer on 5dtransition metal surfaces

Simon¹,

Palotás²,

Újfalussy³

et al. 2014

J. Phys.: Condens. Matter

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Abstract. We present a detailed first principles study on the magnetic structure of an Fe monolayer on different surfaces of 5d transition metals. We use the spin-cluster expansion technique to obtain parameters of a spin model, and predict the possible magnetic ground state of the studied systems by employing the mean field approach and in certain cases by spin dynamics calculations. We point out that the number of shells considered for the isotropic exchange interactions plays a crucial role in the determination of the magnetic ground state. In the case of Ta substrate we demonstrate that the out-of-plane relaxation of the Fe monolayer causes a transition from ferromagnetic to antiferromagnetic ground state. We examine the relative magnitude of nearest neighbour Dzyaloshinskii-Moriya (D) and isotropic (J) exchange interactions in order to get insight into the nature of magnetic pattern formations. For the Fe/Os(0001) system we calculate a very large D/J ratio, correspondingly, a spin spiral ground state. We find that, mainly through the leading isotropic exchange and Dzyaloshinskii-Moriya interactions, the inward layer relaxation substantially influences the magnetic ordering of the Fe monolayer. For the Fe/Re(0001) system characterized by large antiferromagnetic interactions we also determine the chirality of the 120 • Néel-type ground state.PACS numbers: 75.10.Hk Spin-correlations and magnetic structure in an Fe monolayer on 5d transition metal surfaces2

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Temperature Dependent Magnetic Anisotropy in Metallic Magnets from anAb InitioElectronic Structure Theory:L10-Ordered FePt

Cited by 183 publications

References 35 publications

Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker nonlocal coherent potential approximation

Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker nonlocal coherent potential approximation

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

Spin-correlations and magnetic structure in an Fe monolayer on 5dtransition metal surfaces

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