Electronic Structures of the High-Pressure hcp and bcc Phases of Al: A Computer Aided Design and Simulation

Abstract

Thestate-of-the-artplane-wave methods combined with ultra-soft pseudo-potentials were employed to study the crystal and electronic structures (density of state, band structure) of aluminum in its hcp and bcc structures. In our computation we used the PBE functional, which predicts lattice constants very close to the experimental data. The calculations reveal that the whole valence band of Al is dominated by the 3s and 3p states while the conduction band is mainly contributed by the 3p band. The band structure shows that bcc-Al has a 0eV gap, which reflects its metallic character. The dispersion curves near the valence band maximum and conduction band minimum are quite flat. Generally speaking, our work is an attempt to study the high pressure electronic structures of Al, which needs to be verified by experiments.