title: Ab initio simulation of magnetic tunnel junctions.
abstract: In this paper, we present the mathematical and implementation details of an ab initio method for calculating spin-polarized quantum transport properties of atomic scale spintronic devices under external bias potential. The method is based on carrying out density functional theory (DFT) within the Keldysh non-equilibrium Green's function (NEGF) formalism to calculate the self-consistent spin densities. We apply this method to investigate nonlinear and non-equilibrium spin-polarized transport in a Fe/MgO/Fe trilayer structure as a function of external bias voltage.
authors: Centre for the Physics of Materials and Department of Physics, McGill University, Montreal, PQ, H3A 2T8, Canada.
authors: Derek
authors: D
authors: Waldron
authors: Lei
authors: L
authors: Liu
authors: Hong
authors: H
authors: Guo