Issue 47, 2020

Electromagnetic control of spin ordered Mn3 qubits: a density functional study

Abstract

[Mn3O(O2CMe)(dpd3/2)]2 is composed of two monomers each of which contain three Mn atoms at the vertices of an equilateral triangle. A full analysis of the electronic and magnetic structure of the dimer shows that each Mn atom carries a local spin of S = 2 while other spin states are energetically much higher. This result suggests application for conventional as well as quantum tasks. A detailed analysis of the electronic and magnetic structure of the monomer, on the other hand, suggests that there are three spin states of S = 1, S = 3/2 and S = 2 per monomer which are energetically competitive. We found that while monomer–monomer interactions are very weak, the coupling of monomers via covalent linkers affects both the magnetization and electronic energy levels of monomers. In particular, the isolated monomers prefer a ground state with local spin of S = 1 on Mn atoms and an antiferromagnetically ordered structure while the dimers possess a ground state with local spin of S = 2 on Mn atoms and a ferromagnetically ordered structure. The investigation of the polarizability of both monomer and dimer is examined for antiferromagnetically ordered structures which induces a high dipole moment of 0.08 (a.u.) and 0.16 (a.u.) for monomer and dimer, respectively. The energy of the antiferromagnetic structure is also high compared to other spin-electric molecules.

Graphical abstract: Electromagnetic control of spin ordered Mn3 qubits: a density functional study

Article information

Article type
Paper
Submitted
22 Там. 2020
Accepted
22 Қыр. 2020
First published
28 Қыр. 2020

Phys. Chem. Chem. Phys., 2020,22, 27547-27553

Author version available

Electromagnetic control of spin ordered Mn3 qubits: a density functional study

Z. Hooshmand and M. R. Pederson, Phys. Chem. Chem. Phys., 2020, 22, 27547 DOI: 10.1039/D0CP04455E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements