TY  - JOUR
AU  - Hanke, Jan-Philipp
AU  - Freimuth, Frank
AU  - Blügel, Stefan
AU  - Mokrousov, Yuriy
TI  - Higher-dimensional Wannier Interpolation for the Modern Theory of the Dzyaloshinskii–Moriya Interaction: Application to Co-based Trilayers
JO  - Journal of the Physical Society of Japan
VL  - 87
IS  - 4
SN  - 1347-4073
CY  - Tokyo
PB  - The Physical Society of Japan
M1  - FZJ-2018-00875
SP  - 041010
PY  - 2018
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000425148600005
DO  - DOI:10.7566/JPSJ.87.041010
UR  - https://juser.fz-juelich.de/record/842668
ER  -