Surface enhanced single-molecule magnetism involving 4f spin

Journal Article · Mon Mar 28 00:00:00 EDT 2016 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4945088· OSTI ID:22591508

Zhang, Yachao ^[1]

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1. Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018, Guizhou (China)

We study the magnetic anisotropy energy (MAE) of the isolated and deposited Eu(C{sub 8}H{sub 8}){sub 2} by first-principles calculations considering the van der Waals correction and the strong correlation effects. We find that both the molecular spin moment and the easy-axis magnetic anisotropy are enhanced upon deposition on Cu(111). We propose a mechanism in terms of the weakened spin polarization of the π-2p orbitals and the induced anisotropic occupations of the 4f orbitals. Our findings pave the way for raising the MAE of 4f-element single-molecule magnets by tailoring the molecule–surface contacts.

• OSTI ID: 22591508
• Journal Information: Applied Physics Letters, Vol. 108, Issue 13; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ANISOTROPY
CORRECTIONS
CORRELATIONS
DEPOSITION
DEPOSITS
MAGNETISM
MAGNETS
MOLECULES
SPIN
SPIN ORIENTATION
STYRENE
SURFACES
VAN DER WAALS FORCES