Journal Article

FZJ-2018-00875

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Higher-dimensional Wannier Interpolation for the Modern Theory of the Dzyaloshinskii–Moriya Interaction: Application to Co-based Trilayers

Hanke, J.-P. (Corresponding author)FZJ* ; Freimuth, F.FZJ* ; Blügel, S.FZJ* ; Mokrousov, Y.FZJ*

2018
The Physical Society of Japan Tokyo

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Please use a persistent id in citations: http://hdl.handle.net/2128/22897  doi:10.7566/JPSJ.87.041010

Abstract: We present an advanced first-principles formalism to evaluate the Dzyaloshinskii–Moriya interaction (DMI) in its modern theory as well as Berry curvatures in complex spaces based on a higher-dimensional Wannier interpolation. Our method is applied to the Co-based trilayer systems IrδPt1−δ/Co/Pt and AuγPt1−γ/Co/Pt, where we gain insights into the correlations between the electronic structure and the DMI, and we uncover prominent sign changes of the chiral interaction with the overlayer composition. Beyond the discussed phenomena, the scope of applications of our Wannier-based scheme is particularly broad as it is ideally suited to study efficiently the Hamiltonian evolution under the slow variation of very general parameters.

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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. Topological transport in real materials from ab initio (jias12_20121101) (jias12_20121101)

Appears in the scientific report 2018

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

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