Dresden 2020 – scientific programme
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MA: Fachverband Magnetismus
MA 59: Posters Magnetism III
MA 59.40: Poster
Friday, March 20, 2020, 09:00–12:00, P2/EG
Calculation of atomistic magnetic interaction parameters in Pb2MnO4 from ab-initio — •Roman Kováčik, Ivetta Slipukhina, Marjana Ležaić, and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany
For an antiferromagnetic Pb2MnO4 material [1], with a potential
to exhibit complex magnetic textures, we calculate the ground state
electronic structure employing the full-potential
Korringa-Kohn-Rostoker Green function method [2]. The symmetric
Heisenberg and antisymmetric Dzyaloshinskii-Moriya interaction (DMI)
exchange parameters are evaluated using the method of infinitesimal
rotations [3] and the site-resolved magnetocrystalline anisotropy
(MCA) is obtained from the band energy terms. The large leading DMI
parameter relative to the Heisenberg exchange as well as the
non-trivial single-site MCA are consistent with the experimentally
observed non-collinear spin state. Further detailed analysis of the
calculated magnetic interaction parameters will be presented. Support
from JARA-HPC (jara0182) and DFG (SFB 917) is gratefully acknowledged.
[1] S. A. J. Kimber and J. P. Attfield, J. Mater. Chem. 17, 4885
(2007).
[2] N. Papanikolaou et al.,
J. Phys. Condens. Matter 14, 2799 (2002),
[2] also see:
jukkr.fz-juelich.de.
[3] A. I. Liechtenstein et
al., J. Magn. Magn. Mater. 67, 65 (1987).