A faster way to relax interfaces in supercells

• Published in: Journal of physics. Condensed matter Vol. 16; no. 27; pp. S2671 - S2678
• Main Author: Finnis, M W
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 14.07.2004; Institute of Physics
• Subjects: Condensed matter: structure, mechanical and thermal properties; Crystalline state (including molecular motions in solids); Exact sciences and technology; Physics; Structure of solids and liquids; crystallography; Theory of crystal structure, crystal symmetry; calculations and modeling; Interfaces; Total energy; Atomic position; Pair potentials; Crystals; Boundary conditions; Modelling; Structure relaxation
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/16/27/006

The usual way of minimizing the total energy of a planar boundary between two crystals by relaxing the atomic positions is inefficient, because it does not exploit the physical insight that forces are localized near the interfaces or surfaces. I introduce a simple change of variables, which leads to...