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

Research output: Contribution to journal › Article › Academic › peer-review

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

Fingerprint

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

Cite this

Fang, C.M. ; Hintzen, H.T.J.M. ; Groot, de, R.A. ; With, de, G. / First-principles electronic structure calculations of Ba5Si2N6 with anomalous Si2N6 dimeric units. In: Journal of Alloys and Compounds. 2001 ; Vol. 322, No. 1-2. pp. L1-L4.
@article{6ac3aa3bf5dc49a08fae570474cab0df,
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.",
year = "2001",
doi = "10.1016/S0925-8388{\%}2801{\%}2901204-X",
language = "English",
volume = "322",
pages = "L1--L4",
journal = "Journal of Alloys and Compounds",
issn = "0925-8388",
publisher = "Elsevier",
number = "1-2",

}

Fang, CM, Hintzen, HTJM, Groot, de, RA & With, de, G 2001, 'First-principles electronic structure calculations of Ba5Si2N6 with anomalous Si2N6 dimeric units', Journal of Alloys and Compounds, vol. 322, no. 1-2, pp. L1-L4. https://doi.org/10.1016/S0925-8388%2801%2901204-X, https://doi.org/10.1016/S0925-8388(01)01204-X

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 journal › Article › Academic › peer-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 -

Fang CM, Hintzen HTJM, Groot, de RA, With, de G. First-principles electronic structure calculations of Ba5Si2N6 with anomalous Si2N6 dimeric units. Journal of Alloys and Compounds. 2001;322(1-2):L1-L4. https://doi.org/10.1016/S0925-8388%2801%2901204-X, https://doi.org/10.1016/S0925-8388(01)01204-X

Access to Document