Abstract
The existing first-principles plane-wave transport method implementation [Choi and Ihm, Phys. Rev. B 59, 2267 (1999); Giannozzi et al., J. Phys.: Condens. Matter 21, 395502 (2009)] 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 resistivity of various grain boundaries in crystalline copper.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
