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cond-mat.mtrl-sci2012★ 13 cited
Theoretical calculations on the structural, electronic and optical properties of bulk silver nitrides
Mohammed S. H. Suleiman, Daniel P. Joubert
We present a first-principles investigation of structural, electronic and optical properties of bulk crystalline Ag3N, AgN and AgN2 based on density functional theory (DFT) and man…
cond-mat.mtrl-sci2012★ 12 cited
A theoretical investigation of structural, electronic and optical properties of bulk copper nitrides
Mohammed S. H. Suleiman, Mahlaga P. Molepo, Daniel P. Joubert
We present a detailed first-principles DFT study of the equation of state (EOS), energy-optimized geometries, phase stabilities and electronic properties of bulk crystalline Cu3N,…