Journal Article

FZJ-2019-03487

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Comparison of first-principles methods to extract magnetic parameters in ultrathin films: Co/Pt(111)

Zimmermann, B. (Corresponding author)FZJ* ; Bihlmayer, G.FZJ* ; Böttcher, M. ; Bouhassoune, M.FZJ* ; Lounis, S.FZJ* ; Sinova, J. ; Heinze, S. ; Blügel, S.FZJ* ; Dupé, B.

2019
Inst. Woodbury, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/22359  doi:10.1103/PhysRevB.99.214426

Abstract: We compare three distinct computational approaches based on first-principles calculations within density functional theory to explore the magnetic exchange and the Dzyaloshinskii-Moriya interactions (DMI) of a Co monolayer on Pt(111), namely, (i) the method of infinitesimal rotations of magnetic moments based on the Korringa-Kohn-Rostoker (KKR) Green function method, (ii) the generalized Bloch theorem applied to spiraling magnetic structures and (iii) supercell calculations with noncollinear magnetic moments, the latter two being based on the full-potential linearized augmented plane wave (FLAPW) method. In particular, we show that the magnetic interaction parameters entering micromagnetic models describing the long-wavelength deviations from the ferromagnetic state might be different from those calculated for fast rotating magnetic structures, as they are obtained by using (necessarily rather small) supercell or large spin-spiral wave vectors. In the micromagnetic limit, which we motivate to use by an analysis of the Fourier components of the domain-wall profile, we obtain consistent results for the spin stiffness and DMI spiralization using methods (i) and (ii). The calculated spin stiffness and Curie temperature determined by subsequent Monte Carlo simulations are considerably higher than estimated from the bulk properties of Co, a consequence of a significantly increased nearest-neighbor exchange interaction in the Co monolayer (+50%). The calculated results are carefully compared with the literature.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)
3. Magnetic Anisotropy of Metallic Layered Systems and Nanostructures (jiff13_20131101) (jiff13_20131101)
4. Magnetic Skyrmions from first-principles (jias1a_20181101) (jias1a_20181101)

Appears in the scientific report 2019

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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