Truncation of Periodic Image Interactions for Confined Systems

Details Truncation of Periodic Image Interactions for Confined Systems Truncation of Periodic Image Interactions for Confined Systems

2006-03-16

arxiv.org/abs/cond-mat/0603448v1

Physical Review B 73, 233103 (2006)

Physics

Condensed Matter

Materials Science

4 pages, 3 tables, 1 figure. Submitted to the Physical Review on February 17, 2006

Scientific paper

10.1103/PhysRevB.73.233103

First principles methods based on periodic boundary conditions are used extensively by materials theorists. However, applying these methods to systems with confined electronic states entails the use of large unit cells in order to avoid artificial image interactions. We present a general approach for truncating the Coulomb interaction that removes image effects directly and leads to well converged results for modest-sized periodic cells. As an illustration, we find the lowest-energy quasiparticle and exciton states in two-dimensional hexagonal GaN sheets. These sheets have been proposed as parent materials for single-walled GaN nanotubes which may be of interest for optoelectronics.

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