Physics – Condensed Matter – Materials Science
Scientific paper
2003-04-23
Chem. Phys. Lett. 373, 636-641 (2003)
Physics
Condensed Matter
Materials Science
9 pages, 5 figures
Scientific paper
10.1016/S0009-2614(03)00674-2
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.
Eyert Volker
Matar Samir. F.
Weihrich R.
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