具有FLAPW Wannier函数的一维弹道输运
One-dimensional ballistic transport with FLAPW Wannier functions
摘要：
基于密度泛函理论（DFT）的全势线性缀加平面波（FLAPW）方法，提出了一维系统中弹道Landauer-Büttiker输运方案的实现.为了计算的电导内的格林函数方法，我们映射的电子结构从扩展状态的FLAPW计算到Wannier函数，构成一个最小的本地化的基组。我们的方法受益于基础FLAPW计算的高精度，使我们能够解决结构，磁性和自旋轨道耦合的复杂相互作用，非常适合研究一维磁性纳米结构中的自旋相关电子输运。为了说明我们的方法，我们研究弹道电子输运在非磁性Pt单线与一个单一的拉伸键，包括自旋轨道耦合，并在铁磁Co单线与不同的共线磁排列的电极的目的是分析的磁阻时，从隧道到接触制度。我们进一步研究了杂质原子的自旋轨道散射。我们考虑两种配置：一个Co原子在Pt单线，反之亦然。在这两种情况下，自旋-轨道诱导的带混合导致的电导的变化时，切换的磁化方向从沿链轴垂直于它。主要的贡献源于弹道自旋散射的磁性Co杂质在非磁性Pt单线和Pt散射体在磁性Co单线从带形成的状态与$d_{xy}$和$d_{x^2-y^2}$轨道对称性。我们通过计算弹道各向异性磁阻显示值高达7%的弹道自旋散射和巨大的值约为100%的Pt杂质在Co线的值来量化这种效果。
英文摘要：
We present an implementation of the ballistic Landauer-Büttiker transport scheme in one-dimensional systems based on density functional theory (DFT) calculations within the full-potential linearized augmented plane-wave (FLAPW) method. In order to calculate the conductance within the Green's function method we map the electronic structure from the extended states of the FLAPW calculation to Wannier functions which constitute a minimal localized basis set. Our approach benefits from the high accuracy of the underlying FLAPW calculations allowing us to address the complex interplay of structure, magnetism, and spin-orbit coupling and is ideally suited to study spin-dependent electronic transport in one-dimensional magnetic nanostructures. To illustrate our approach we study ballistic electron transport in non-magnetic Pt monowires with a single stretched bond including spin-orbit coupling, and in ferromagnetic Co monowires with different collinear magnetic alignment of the electrodes with the purpose of analysing the magnetoresistance when going from tunneling to the contact regime. We further investigate spin-orbit scattering due to an impurity atom. We consider two configurations: a Co atom in a Pt monowire and vice versa. In both cases, the spin-orbit induced band mixing leads to a change of the conductance upon switching the magnetization direction from along the chain axis to perpendicular to it. The main contribution stems from ballistic spin-scattering for the magnetic Co impurity in the non-magnetic Pt monowire and for the Pt scatterer in the magnetic Co monowire from the band formed from states with $d_{xy}$ and $d_{x^2-y^2}$ orbital symmetry. We quantify this effect by calculating the ballistic anisotropic magnetoresistance which displays values up to as much as 7% for ballistic spin-scattering and gigantic values of around 100% for the Pt impurity in the Co wire.
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