Mechanism and Application of Magnetic Anisotropy of a Single-Molecule Magnet Modulated by a Molecular Junction

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F22%3A10249798" target="_blank" >RIV/61989100:27740/22:10249798 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27640/22:10249798
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.1c09427" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcc.1c09427</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.1c09427" target="_blank" >10.1021/acs.jpcc.1c09427</a>

Result language
angličtina
Original language name
Mechanism and Application of Magnetic Anisotropy of a Single-Molecule Magnet Modulated by a Molecular Junction
Original language description
The development of spintronic and quantum computing has inspired researchers to search for single-molecule magnets with stable structures that could be modulated repetitively. Modulation and utilization of the magnetic state of a single-molecule magnet is essential for quantum information manipulation. Moreover, in order to better design quantum information devices, it is important to explore the influence of the molecular structure on the spin center theoretically. In the present work, through density functional theory calculations, we systematically studied the spin-orbit coupling effect in the Cu-nickelocene-Cu magnetic molecular junction, and clarified the strain effect on the magnetic anisotropy energy (MAE) by developing the theoretical model based on spin-orbital coupling interaction. We quantitatively demonstrated that the tensile strain can lead to an abnormal increase of the MAE. Furthermore, it is found that the shift of the deep energy level and the change of the composition of d-orbitals in the hybrid molecular orbitals are the key factors to determine the strength of the spin-orbit coupling. This method will be widely applicable for the construction of similar magnetic molecular junction components.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
<a href="/en/project/EF16_013%2F0001791" target="_blank" >EF16_013/0001791: IT4Innovations national supercomputing center - path to exascale</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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