ELECTRONIC-STRUCTURE OF BETA-BE3N2

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