First-principles electronic structure calculations of Ba5Si2N6 with anomalous Si2N6 dimeric units

C.M. Fang, H.T.J.M. Hintzen, R.A. Groot, de, G. With, de

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9 Citations (Scopus)

Abstract

First-principles band structure calculations were performed for the ternary alkaline-earth silicon nitride Ba5Si2N6 using the LSW method. The calculations 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 atoms. The interaction between the semicore-level states Ba 5p and N 2s is significant. Finally the compound is calculated to be a semiconductor with an indirect gap of 0.7 eV. The top of the valence band is dominated by the 2p states of the N[1] atoms. The conduction bands are determined by N 3s states hybridized with Ba 6s states.
Original languageEnglish
Pages (from-to)L1-L4
JournalJournal of Alloys and Compounds
Volume322
Issue number1-2
DOIs
Publication statusPublished - 2001

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