Electronic structure of β-Be3N2

Ab initio all electron Hartree-Fock periodical calculations were performed on the hexagonal phase of Be3N2. The electronic structure was studied and the structural parameters were determined. By performing total energy calculations, equilibrium lattice parameters, bulk modulus and its derivative, and cohesion energy were determined. The lattice parameters obtained a = 2.847 Angstrom and c = 9.714 Angstrom differ by less than 1% from the corresponding experimental values. The calculated bulk modulus, 2.61 Mbar, locates this compound among the hard materials. Based on the band structure and density of states obtained, the hexagonal Be3N2 is a wide band gap semiconductor with an indirect gap of 12.50 eV. The charge density difference along;the Be-N bonds indicates that the character of the bond is more covalent than ionic. (C) 1998 Elsevier Science Ltd. All rights reserved.