Structure and electronic properties of new model dinitride systems:: a density-functional study of CN2, SiN2, and GeN2

The dinitrides CN2, SiN2, and GeN2 in assumed pyrite-type structures are studied by means of density functional theory using both ultrasoft pseudopotentials and the augmented spherical wave (ASW) method. The former two materials constitute the large-x limit of the broader class of CNx and SiNx compounds, which are well known for their interesting mechanical and electronic properties. For CN2 a large bulk modulus B-0 of 405 GPa was determined. While SiN2 is found to be a wide band gap compound, the calculated gaps of CN2 and GeN2 are considerably smaller. The trends in structural and electronic properties, as e.g., bond lengths, band gaps and covalency are well understood in terms of the interplay of different types of bonding. (C) 2003 Elsevier Science B.V. All rights reserved.