Density functional theory calculations of single-molecule magnets Co<sub>3</sub>(SALPN)<sub>2</sub>(O<sub>2</sub>CCH<sub>3</sub>)<sub>2</sub>⋅R<sub>2</sub>
ORAL
Abstract
In search of candidate magnetic molecular systems that emulate Majorana zero modes, we perform density functional theory (DFT) calculations for Co trimers Co3(SALPN)2(O2CCH3)2⋅R2, where R is an OCH2, OCHNH2, or OCHN(CH3)2 solvent molecule. The three Co atoms form a one-dimensional chain, and each Co atom exhibits axial spin with S=3/2. We extract the exchange coupling constant and the local axial and rhombic zero-field splitting (ZFS) parameters based on DFT total energies. According to our calculations, the ratio between the exchange coupling constant and the local axial ZFS parameter is 7.3 for the end Co atoms and 5.7 for the center Co atom; the local magnetic easy axis of the center Co atom differs from that of an end Co atom by 42.9 degrees. These results provide a starting point for mapping the spin-3/2 Hamiltonian to an effective spin-1/2 Hamiltonian, which indicates the existence of Majorana zero modes. We will also analyze the d-orbital occupation matrix and discuss the necessity to control it for obtaining reliable results.
*This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. Computations were done using the utilities of National Energy Research Scientific Computing Center, and University of Florida Research Computing systems.
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Publication: S. Hoffman, S.-L. Liu, J.-X. Yu, C. Brantley, G. D. Stroscio, R. G. Hadt, G. Christou, X.-G. Zhang, and H.-P. Cheng, Majorana Zero Modes Emulated in a Magnetic Molecule Chain, submitted to Phys. Rev. Lett.
Presenters
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Shuanglong Liu
- University of Florida