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arXiv · 1312.4047

Tight-Binding Study of Boron Structures

Joseph W. McGrady·Dimitrios A. Papaconstantopoulos·Michael J. Mehl
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Abstract

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.

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Joseph W. McGrady, Dimitrios A. Papaconstantopoulos, Michael J. Mehl. 2013-12-14. Tight-Binding Study of Boron Structures. https://doi.org/10.1016/j.jpcs.2014.05.003

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