Nonlinear conductance and negative differential resistance of nanowires: A combined model and ab-initio theory

该提案的目的是调查悬浮金属链（纳米接触）的传输特性。该系统被描述通过一个从头计算方法的基础上密度泛函理论。使用格林函数的方法，我们能够描述的纳米线之间的两个半无限的引线悬浮。输运计算是在基于Landauer理论的弹道极限下进行的。充分考虑了丝中原子的结构弛豫。调查进行金属和铁磁系统。计算允许特定材料的洞察背后的纳米接触导电的微观过程。

The aim of this proposal is the investigation of transport properties of suspended metallic chains (nanocontacts). The systems are described by means of an ab initio method based on density functional theory. Using a Greens function method we are able to describe the nanowire suspended between two semi-infinite leads. The transport calculations are performed in the ballistic limit based on Landauer theory. The structural relaxation of the atoms in the wire is fully taken into account. The investigations are performed for metallic and ferromagnetic systems. The calculations allow an material-specific insight into the microscopic processes behind the conductance of a nanocontact.