We report the first application of the recently developed real-space multiple-scattering theory to the calculation of the local density of states (DOS) at metallic grain boundaries. Our method treats properly the semi-infiite nature of the material on either side of the boundary. We exhibit and compare local DOS’s at selected sites for both unrelaxed and relaxed Σ5(100) 36.9° twist and Σ5(310) tilt grain boundaries in Cu, where the atomic coordinates of the relaxed configurations were obtained with the Embedded Atom Method.

• Received 4 August 1989

DOI:https://doi.org/10.1103/PhysRevB.40.9993