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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989100:27640/22:10249798

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/EF16_013%2F0001791" target="_blank" >EF16_013/0001791: IT4Innovations národní superpočítačové centrum - cesta k exascale</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Svazek periodika

126

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

4577-4583

Kód UT WoS článku

000772201900030

EID výsledku v databázi Scopus

2-s2.0-85125950376