Pavlyukh Y, Rentschler E, Elmers HJ, Huebner W, Lefkidis G (2019)
Publication Type: Journal article
Publication year: 2019
Book Volume: 99
Article Number: 144418
Journal Issue: 14
DOI: 10.1103/PhysRevB.99.144418
In this work we focus on the magnetic properties of metallacrown complexes as computed by various density functional methods. Using the broken symmetry approach, we determine the exchange-coupling constants and the g tensors and compare them with experimentally determined ones from the temperature-dependent magnetic susceptibilities and by the electronic spin resonance, respectively. Generalization of the Noodleman-Dai-Whangbo approach for systems with multiple magnetic centers that we introduce here allows to make quantitative statements about the nature of these electronic states in density functional theory.
APA:
Pavlyukh, Y., Rentschler, E., Elmers, H.J., Huebner, W., & Lefkidis, G. (2019). Broken symmetry states of metallacrowns: Distribution of spins and the g tensor. Physical Review B, 99(14). https://doi.org/10.1103/PhysRevB.99.144418
MLA:
Pavlyukh, Yaroslav, et al. "Broken symmetry states of metallacrowns: Distribution of spins and the g tensor." Physical Review B 99.14 (2019).
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