Tight-Binding study of Boron structures

• Constructed a tight-binding Hamiltonian for Boron using the NRL-TB method.
• Emphasized the computational efficiency of the method in handling large supercells.
• Determined the ground state in agreement with previous studies.
• Calculated vacancy formation energies, phonon spectra and elastic constants.
• Calculated the Debye temperature and the zero-point energy.

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 β-rhombohedral) and T190 are in agreement with recent first‐principles calculations. Fully utilizing the computational speed of the NRL-TB method we calculated the energy differences of various structures, including those containing vacancies using supercells with up to 5000 atoms.