Investigation of the electronic structure of tetragonal B 3 N 3 under pressure

In this paper, we perform self-consistent field relaxation and electronic structure calculations of tetragonal B 3 N 3 based on density functional theory, using LDA pseudopotential in the pressure range between − 30 and + 160 GPa. Although metallic B 3 N 3 has a honeycomb structure, according to the electronic band structure, it has bulk properties (not layered) with effective mass non-interacting electron gas behavior near Fermi level (not Dirac massless) and a small anisotropy, about 0.56 in effective mass in the direction of MA relative to XM. Electronic calculations of the B 3 N 3 under pressure show that increasing positive pressure causes the decrease of Fermi energy and total electronic density of states at Fermi level, due to the ionic bonding nature in the B 3 N 3 . The Fermi energy increases a little in pressure ranges of about + 100 to + 160 GPa. According to performed projected density of states calculations of the B 3 N 3 under pressure, which p orbitals of boron and nitrogen atoms with three sp 2 hybridized bonding have the most contribution in the electronic states at Fermi level, that have spatial distribution perpendicular to honeycomb planes in pressure range of − 30 to + 160 GPa, like p z orbitals in graphene. In overall, the contribution of the p orbitals of nitrogen atoms is greater than similar p orbitals of boron atoms. Accordingly, the orbitals of nitrogen and boron atoms with higher order, sp 3 hybridized bonding have negligible electronic contribution at Fermi level in the all pressure range.