Comparison of first-principles methods to extract magnetic parameters in ultrathin films: Co/Pt(111)

Zimmermann B, Bihlmayer G, Boettcher M, Bouhassoune M, Lounis S, Sinova J, Heinze S, Bluegel S, Dupe B (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Physical Review B American Physical Society

Book Volume: 99

Article Number: 214426

Journal Issue: 21

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.

Involved external institutions

Forschungszentrum Jülich / Research Centre Jülich (FZJ) DE Germany (DE) Johannes Gutenberg-Universität Mainz (JGU) DE Germany (DE) Christian-Albrechts-Universität zu Kiel DE Germany (DE)

How to cite

APA:

Zimmermann, B., Bihlmayer, G., Boettcher, M., Bouhassoune, M., Lounis, S., Sinova, J.,... Dupe, B. (2019). Comparison of first-principles methods to extract magnetic parameters in ultrathin films: Co/Pt(111). Physical Review B, 99(21). https://doi.org/10.1103/PhysRevB.99.214426

MLA:

Zimmermann, Bernd, et al. "Comparison of first-principles methods to extract magnetic parameters in ultrathin films: Co/Pt(111)." Physical Review B 99.21 (2019).

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