Direct wide band gap material: a Hartree–Fock study of α-Be3N2

The ground state electronic structure of the beryllium nitride alpha phase has been investigated using the all-electron ab initio periodic Hartree–Fock (HF) approach, with a posteriori density-functional (DFT) correlation corrections. The computed HF lattice constant (8.144 Å) agrees with experiment (8.145 Å) and the calculations predict a bulk modulus of 2.52 Mbar and cohesive energy of 1.24 a.u./formula unit. The band gap is found to be direct of 4.43 eV at the Γ point, including corrections with DFT. This material might have application in the area of optoelectronics.