2017/04/24 by Sherif Abdulkader Tawfik, Leigh Weston, Tawfik, Sherif Abdulkader +8
Engineering · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Magnetism in coordination complexes #Materials Science (cond-mat.mtrl-sci) #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena
paper · pdf · doi:10.48550/arxiv.1704.07327
openalex publication_date 2017/04/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Density functional theory and nonequilibrium Green's function calculations\nhave been used to explore spin-resolved transport through the high-spin state\nof an iron(II)sulfur single molecular magnet. Our results show that this\nmolecule exhibits near-perfect spin filtering, where the spin-filtering\nefficiency is above 99%, as well as significant negative differential\nresistance centered at a low bias voltage. The rise in the spin-up conductivity\nup to the bias voltage of 0.4 V is dominated by a conductive lowest unoccupied\nmolecular orbital, and this is accompanied by a slight increase in the magnetic\nmoment of the Fe atom. The subsequent drop in the spin-up conductivity is\nbecause the conductive channel moves to the highest occupied molecular orbital\nwhich has a lower conductance contribution. This is accompanied by a drop in\nthe magnetic moment of the Fe atom. These two exceptional properties, and the\nfact that the onset of negative differential resistance occurs at low bias\nvoltage, suggests the potential of the molecule in nanoelectronic and\nnanospintronic applications.\n