Waldron Derek, Liu Lei, Guo Hong
Centre for the Physics of Materials and Department of Physics, McGill University, Montreal, PQ, H3A 2T8, Canada.
Nanotechnology. 2007 Oct 24;18(42):424026. doi: 10.1088/0957-4484/18/42/424026. Epub 2007 Sep 21.
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.
在本文中，我们展示了一种从头算方法的数学和实现细节，该方法用于计算在外部偏置电势下原子尺度自旋电子器件的自旋极化量子输运性质。该方法基于在凯尔迪什非平衡格林函数（NEGF）形式体系内进行密度泛函理论（DFT）计算自洽的自旋密度。我们应用此方法研究Fe/MgO/Fe三层结构中作为外部偏置电压函数的非线性和非平衡自旋极化输运。
