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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. and Matar, S.F. (2003) Structure and electronic properties of new model dinitride systems: a density-functional study of CN₂, SiN₂, and GeN₂. Chemical Physics Letters 373 (5-6), pp. 636-641.

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Abstract

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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Item type:Article
Date:2003
Institutions:Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich
Identification Number:
ValueType
10.1016/S0009-2614(03)00674-2DOI
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:13926
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