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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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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Electronic structure
Atoms
Silicon
Valence bands
Conduction bands
Silicon nitride
Band structure
Nitrogen
Earth (planet)
Semiconductor materials
silicon nitride

Cite this

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title = "First-principles electronic structure calculations of Ba5Si2N6 with anomalous Si2N6 dimeric units",
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.",
author = "C.M. Fang and H.T.J.M. Hintzen and {Groot, de}, R.A. and {With, de}, G.",
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}

First-principles electronic structure calculations of Ba5Si2N6 with anomalous Si2N6 dimeric units. / Fang, C.M.; Hintzen, H.T.J.M.; Groot, de, R.A.; With, de, G.

In: Journal of Alloys and Compounds, Vol. 322, No. 1-2, 2001, p. L1-L4.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - First-principles electronic structure calculations of Ba5Si2N6 with anomalous Si2N6 dimeric units

AU - Fang, C.M.

AU - Hintzen, H.T.J.M.

AU - Groot, de, R.A.

AU - With, de, G.

PY - 2001

Y1 - 2001

N2 - 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.

AB - 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.

U2 - 10.1016/S0925-8388%2801%2901204-X

DO - 10.1016/S0925-8388%2801%2901204-X

M3 - Article

VL - 322

SP - L1-L4

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

SN - 0925-8388

IS - 1-2

ER -