We have performed Linearized Augmented Plane Wave (LAPW) calculations for five crystal structures (alpha, dhcp, sc, fcc, bcc) of Boron which we then fitted to a non-orthogonal tight-binding model following the Naval Research Laboratory Tight-Binding (NRL-TB) method. The predictions of the NRL-TB approach for complicated Boron structures such as R105 (or \b{eta}-rhombohedral) and T190 are in agreement with recent first-principles calculations. Fully utilizing the computational speed of the NRL-TB method we calculated the energetic differences of various structures including those containing vacancies using supercells with up to 5000 atoms.
@article{arxiv.1312.4047,
title = {Tight-Binding Study of Boron Structures},
author = {Joseph W. McGrady and Dimitrios A. Papaconstantopoulos and Michael J. Mehl},
journal= {arXiv preprint arXiv:1312.4047},
year = {2016}
}