Spin-orbit coupling and strong electronic correlations in cyclic molecules

Khosla, A. L., Jacko, A. C., Merino, J. and Powell, B. J. (2017) Spin-orbit coupling and strong electronic correlations in cyclic molecules. Physical Review B: Condensed Matter and Materials Physics, 95 11: . doi:10.1103/PhysRevB.95.115109


Author Khosla, A. L.
Jacko, A. C.
Merino, J.
Powell, B. J.
Title Spin-orbit coupling and strong electronic correlations in cyclic molecules
Journal name Physical Review B: Condensed Matter and Materials Physics   Check publisher's open access policy
ISSN 1550-235X
2469-9950
Publication date 2017-03-15
Sub-type Article (original research)
DOI 10.1103/PhysRevB.95.115109
Open Access Status Not yet assessed
Volume 95
Issue 11
Total pages 11
Place of publication College Park, MD, United States
Publisher American Physical Society
Collection year 2018
Language eng
Abstract In atoms spin-orbit coupling (SOC) cannot raise the angular momentum above a maximum value or lower it below a minimum. Here we show that this need not be the case in materials built from nanoscale structures including multinuclear coordination complexes, materials with decorated lattices, or atoms on surfaces. In such cyclic molecules the electronic spin couples to currents running around the molecule. For odd-fold symmetric molecules (e.g., odd-membered rings) the SOC is highly analogous to the atomic case; but for even-fold symmetric molecules every angular momentum state can be both raised and lowered. These differences arise because for odd-fold symmetric molecules the maximum and minimum molecular orbital angular momentum states are time-reversal conjugates, whereas for even-fold symmetric molecules they are aliases of the same single state. We show, from first-principles calculations, that in suitable molecules this molecular SOC is large, compared to the energy differences between frontier molecular orbitals. Finally, we show that, when electronic correlations are strong, molecular SOC can cause highly anisotropic exchange interactions and discuss how this can lead to effective spin models with compass Hamiltonians.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Mathematics and Physics
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