FIRST-PRINCIPLES CALCULATION OF MAGNETO-ELECTRONIC STRUCTURE OF MOLECULE-FERROMAGNET HYBRID TUNNEL JUNCTIONS

Abstract

In this paper, using first-principles calculations the electronic and magnetic structure of trans- and cis-polyacetylene based magnetic tunnel junctions is investigated. Energy minimization calculations are performed to obtain the equilibrium bonding length at the metal/polymer interfaces. Magnetic proximity-induced spin polarization across the polymeric chains is calculated and it is shown that irrespective of the parallel or anti-parallel magnetic configuration of the electrodes the carbon atoms attaching the Fe electrodes get oppositely polarized. Local density of states calculations reveal that, as a result of being attached to the ferromagnetic leads, states are induced in the energy gap region of molecule's px and py orbitals which infers their contribution in electronic transmission of the device.