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Title: Spin-dependent thermoelectronic transport of a single molecule magnet Mn(dmit){sub 2}

We investigate spin-dependent thermoelectronic transport properties of a single molecule magnet Mn(dmit){sub 2} sandwiched between two Au electrodes using first-principles density functional theory combined with nonequilibrium Green's function method. By applying a temperature difference between the two Au electrodes, spin-up and spin-down currents flowing in opposite directions can be induced due to asymmetric distribution of the spin-up and spin-down transmission spectra around the Fermi level. A pure spin current and 100% spin polarization are achieved by tuning back-gate voltage to the system. The spin caloritronics of the molecule with a perpendicular conformation is also explored, where the spin-down current is blocked strongly. These results suggest that Mn(dmit){sub 2} is a promising material for spin caloritronic applications.
Authors:
; ;  [1] ;  [2]
  1. State Key Laboratory of Surface Physics and Key Laboratory for Computational Physical Sciences (MOE) and Department of Physics, Fudan University, Shanghai 200433 (China)
  2. College of Physics and Electronic Engineering and Institute of Computational Materials Design, Henan Normal University, Xinxiang 453007 (China)
Publication Date:
OSTI Identifier:
22304338
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 20; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICAL METHODS AND COMPUTING; DENSITY FUNCTIONAL METHOD; DISTRIBUTION; ELECTRIC POTENTIAL; ELECTRODES; FERMI LEVEL; GREEN FUNCTION; MAGNETS; MOLECULES; SPECTRA; SPIN; SPIN ORIENTATION