Unique determination of localized basis in molecular spin

Localized basis plays an important role in comprehending the magnetic dynamics in molecular spins from a physics perspective. Nonetheless, the uniqueness and rigor of its determination have received limited attention. In this study, we propose a new determination of the localized basis applicable to...

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Bibliographic Details
Published in:arXiv.org 2023-09
Main Authors: Le Tuan Anh Ho, Ungur, Liviu
Format: Article
Language:English
Subjects:
Magnetic moments
Wave functions
Online Access:Get full text
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Summary:Localized basis plays an important role in comprehending the magnetic dynamics in molecular spins from a physics perspective. Nonetheless, the uniqueness and rigor of its determination have received limited attention. In this study, we propose a new determination of the localized basis applicable to both non-Kramers and Kramers molecular spin systems, leveraging the time-reversal symmetry of the spin Hamiltonian and the molecular spin's main magnetic axis. By introducing this, we establish a distinct and practical means of determining the localized basis, enabling the association of a molecular spin wave function with either an "up" or "down" magnetic moment orientation in molecular spins. This finding facilitates a comprehensive interpretation of magnetic dynamics and simplifies the construction of theoretical models for materials analysis.
ISSN:2331-8422