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8 results on '"Netz, Julia"'

1. Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments

Author

Zaverkin, Viktor, Netz, Julia, Zills, Fabian, Köhn, Andreas, and Kästner, Johannes

Subjects
Physics - Computational Physics, Condensed Matter - Materials Science, Statistics - Machine Learning
Abstract

We propose a machine learning method to model molecular tensorial quantities, namely the magnetic anisotropy tensor, based on the Gaussian-moment neural-network approach. We demonstrate that the proposed methodology can achieve an accuracy of 0.3--0.4 cm$^{-1}$ and has excellent generalization capability for out-of-sample configurations. Moreover, in combination with machine-learned interatomic potential energies based on Gaussian moments, our approach can be applied to study the dynamic behavior of magnetic anisotropy tensors and provide a unique insight into spin-phonon relaxation.

Published
2023
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6. Correction: Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization

Author

Perfetti, Mauro, primary, Gysler, Maren, additional, Rechkemmer-Patalen, Yvonne, additional, Zhang, Peng, additional, Taştan, Hatice, additional, Fischer, Florian, additional, Netz, Julia, additional, Frey, Wolfgang, additional, Zimmermann, Lucas W., additional, Schleid, Thomas, additional, Hakl, Michael, additional, Orlita, Milan, additional, Ungur, Liviu, additional, Chibotaru, Liviu, additional, Brock-Nannestad, Theis, additional, Piligkos, Stergios, additional, and van Slageren, Joris, additional

Published
2019
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7. Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization

Author

Perfetti, Mauro, primary, Gysler, Maren, additional, Rechkemmer-Patalen, Yvonne, additional, Zhang, Peng, additional, Taştan, Hatice, additional, Fischer, Florian, additional, Netz, Julia, additional, Frey, Wolfgang, additional, Zimmermann, Lucas W., additional, Schleid, Thomas, additional, Hakl, Michael, additional, Orlita, Milan, additional, Ungur, Liviu, additional, Chibotaru, Liviu, additional, Brock-Nannestad, Theis, additional, Piligkos, Stergios, additional, and van Slageren, Joris, additional

Published
2019
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8. Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization.

Author

Perfetti M, Gysler M, Rechkemmer-Patalen Y, Zhang P, Taştan H, Fischer F, Netz J, Frey W, Zimmermann LW, Schleid T, Hakl M, Orlita M, Ungur L, Chibotaru L, Brock-Nannestad T, Piligkos S, and van Slageren J

Abstract

We present the in-depth determination of the magnetic properties and electronic structure of the luminescent and volatile dysprosium-based single molecule magnet [Dy 2 (bpm)(fod) 6 ] (Hfod = 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedione, bpm = 2,2'-bipyrimidine). Ab initio calculations were used to obtain a global picture of the electronic structure and to predict possible single molecule magnet behaviour, confirmed by experiments. The orientation of the susceptibility tensor was determined by means of cantilever torque magnetometry. An experimental determination of the electronic structure of the lanthanide ion was obtained combining Luminescence, Far Infrared and Magnetic Circular Dichroism spectroscopies. Fitting these energies to the full single ion plus crystal field Hamiltonian allowed determination of the eigenstates and crystal field parameters of a lanthanide complex without symmetry idealization. We then discuss the impact of a stepwise symmetry idealization on the modelling of the experimental data. This result is particularly important in view of the misleading outcomes that are often obtained when the symmetry of lanthanide complexes is idealized.

Published
2018
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