2012/01/31 by N. Baadji, N. Baâdji, S. Sanvito +1 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Chemical physics #Condensed matter physics #Crossover #Magnetism in coordination complexes #Materials science #Molecular Junctions and Nanostructures #Molecule #Phase (matter) #Phase transition #Physics #Quantum and electron transport phenomena #Quantum mechanics #Spin (aerodynamics) #Spin crossover #Thermodynamics #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.108.217201
arxiv created 2012/04/02 · openalex publication_date 2012/05/21 · arxiv updated 2012/06/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The electronic origin of a large resistance change in nanoscale junctions incorporating spin-crossover molecules is demonstrated theoretically by using a combination of density functional theory and the nonequilibrium Green's function method for quantum transport. At the spin-crossover phase transition, there is a drastic change in the electronic gap between the frontier molecular orbitals. As a consequence, when the molecule is incorporated in a two-terminal device, the current increases by up to 4 orders of magnitude in response to the spin change. This is equivalent to a magnetoresistance effect in excess of 3000%. Since the typical phase transition critical temperature for spin-crossover compounds can be extended to well above room temperature, spin-crossover molecules appear as the ideal candidate for implementing spin devices at the molecular level.