Plane wave transport method for low symmetry lattices and its application

Abstract

The existing first-principles plane wave transport method implementation cite{,choi-1,qe} has the limitation that it only allows transport directions along lattice vectors perpendicular to the basal plane formed by two other lattice vectors. We generalize the algorithm to low symmetry, nonorthogonal lattices thus allowing solution to problems in which the transport direction is not along any lattice vectors. As an application, we calculate the transmission and reflection coefficients, and determine interface resistance of various grain boundaries in crystalline copper.