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O: Fachverband Oberflächenphysik
O 124: Development of Novel Methods II
O 124.11: Vortrag
Freitag, 20. März 2020, 13:00–13:15, WIL C107
Theoretical study of Ln atoms in complexes and surfaces: valence electrons effect — •Stanislav Avdosheno and Alexey Popov — Leibniz Institute for Solid State and Materials Research (IFW), D-01069 Dresden, Germany
Detailed electronic structure of single atomic magnets is the most crucial bit in the further understanding and design of a new generation of monatomic functional elements on surfaces and in another structural setting. Recently, the inspirational single atomic experiment with Ho on MgO surfaces brought into a new light a possibility to control and manipulate the quantum states of an atom.1 However, these convincing experiments are puzzling by the insufficient theoretical description. In this contribution, we looked at the exact ab initio model for the Ho atom at the MgO surface under the various levels of complexity in an attempt to resolve an experimental dilemma in the reported data. The research is based on the idea of the imminent need to implement the local d- and p-shell electrons of Ho atom into the active space for proper system consideration. By doing so, we have obtained the solution which complements experimental observations without any additional assumptions.2
References
1 F. Donati, et al., Science, 352, 318321, 2016; Natterer, et al., Nature, 543, 226228, 2017.
2 V. Dubrovin, et al., Chemical Communications, 55(93), 13963, 2019.