Berlin 2018 – wissenschaftliches Programm

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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 4: Skyrmions I (joint session MA/KFM/TT)

KFM 4.10: Vortrag

Montag, 12. März 2018, 17:45–18:00, EB 301

Large-scale ab initio investigations of complex magnetic textures — •Marcel Bornemann, Sergii Grytsiuk, Paul F. Baumeister, Phivos Mavropoulos, Nikolai S. Kiselev, Samir Lounis, Rudolf Zeller, and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

We have developed a unique electronic structure code, KKRnano [1], specifically designed for petaFLOP computing. Our method scales linearly with the number of atoms, so that we can realize system sizes of up to half a million atoms in a unit cell. Recently, we implemented a relativistic generalization of the algorithm enabling the calculation of complex non-collinear magnetic structures in real space.
We present two applications: (i) In the helimagnet B20-MnGe different experimental groups have observed either a spin spiral in [001] direction or a 3Q-state composed of three spin spirals [2,3]. We present an ab initio comparison of both states. (ii) We performed a large-scale evaluation of low-lying thermal excitations, so-called “nodons”, in Cr which could explain the formation of a spin density wave in this system [4].
Simulations were performed with computing resources granted by JARA-HPC, Forschungszentrum Jülich and HLRS in Stuttgart.
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