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Magnetism and Magnetic Anisotropy of Transition Metal-Phthalocyanine Molecules

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arxiv 1402.0278 v1 pith:3HVUFLB4 submitted 2014-02-03 cond-mat.mtrl-sci

Magnetism and Magnetic Anisotropy of Transition Metal-Phthalocyanine Molecules

classification cond-mat.mtrl-sci
keywords moleculesmagneticanisotropymetal-phthalocyaninetm-pctransitionaddingapplications
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Search for single-molecule magnets (SMMs) with high blocking temperature (TB) is urgent for practical applications in magnetic recording, molecular spintronics and quantum computing. Based on the First-principles calculations, magnetic anisotropy energies (MAE) of the transition metal-Phthalocyanine (TM-Pc) molecules are investigated and the mechanism that determines the MAE of TM-Pc molecules is established. In particular, colossal MAE > 100 meV can be obtained by adding an Os atom on RuPc and OsPc, so these molecules may offer ultrahigh thermal stability in devices.

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