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

Weihrich, Richard ; Eyert, V. ; Matar, S. F.


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 ...


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