Complex band structure with ultrasoft pseudopotentials: fcc Ni and Ni nanowire

We generalize to magnetic transition metals the approach proposed by Choi and Ihm for calculating the complex band structure of periodic systems, a key ingredient for future calculations of conductivity of an open quantum system within the Landauer–Buttiker theory. The method is implemented with ultrasoft pseudopotentials and plane wave basis set in a DFT-LSDA ab initio scheme. As a first example, we present the complex band structure of bulk fcc Ni (which constitutes the tips of a Ni nanocontact) and monatomic Ni wire (the junction between two tips). Based on our results, we anticipate some features of the spin-dependent conductance in a Ni nanocontact.