Cm. Fang et al., First-principles electronic structure calculations of Ba5Si2N6 with anomalous Si2N6 dimeric units, J ALLOY COM, 322(1-2), 2001, pp. L1-L4
First-principles band structure calculations were performed for the ternary
alkaline-earth silicon nitride Ba5Si2N6, using the LSW method. The calcula
tions show that both the (zero-)dimensionality of the [Si2N6](10-) dimeric
units present in this structure and the coordination number of nitrogen by
silicon have strong influences on the local electronic structure of these a
toms. The interaction between the semicore-level states Ba 5p and N 2s is s
ignificant. Finally the compound is calculated to be a semiconductor with a
n indirect gap of 0.7 eV. The top of the valence band is dominated by the 2
p states of the N-[1] atoms. The conduction bands are determined by N 3s st
ates hybridized with Ba 6s states. (C) 2001 Elsevier Science B.V. All right
s reserved.