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Titolo:
First-principles electronic structure calculations of Ba5Si2N6 with anomalous Si2N6 dimeric units
Autore:
Fang, CM; Hintzen, HT; de Groot, RA; de With, G;
Indirizzi:
Eindhoven Univ Technol, Lab Solid State & Mat Chem, NL-5600 MB Eindhoven, Netherlands Eindhoven Univ Technol Eindhoven Netherlands NL-5600 MB ven, Netherlands Catholic Univ Nijmegen, Mat Res Inst, NL-6525 ED Nijmegen, Netherlands Catholic Univ Nijmegen Nijmegen Netherlands NL-6525 ED egen, Netherlands Univ Groningen, Ctr Mat Sci, Chem Phys Lab, NL-9747 AG Groningen, Netherlands Univ Groningen Groningen Netherlands NL-9747 AG G Groningen, Netherlands
Titolo Testata:
JOURNAL OF ALLOYS AND COMPOUNDS
fascicolo: 1-2, volume: 322, anno: 2001,
pagine: L1 - L4
SICI:
0925-8388(20010628)322:1-2<L1:FESCOB>2.0.ZU;2-C
Fonte:
ISI
Lingua:
ENG
Soggetto:
NITRIDO-SILICATES; CRYSTAL-STRUCTURE; SILICON-NITRIDE; EXPLICIT; MGSIN2; BAND;
Keywords:
nitride materials; electronic band structure;
Tipo documento:
Letter
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
18
Recensione:
Indirizzi per estratti:
Indirizzo: Fang, CM Eindhoven Univ Technol, Lab Solid State & Mat Chem, POB 513, NL-5600 MB Eindhoven, Netherlands Eindhoven Univ Technol POB 513 Eindhoven Netherlands NL-5600 MB
Citazione:
C.M. 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

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-) dimericunits present in this structure and the coordination number of nitrogen bysilicon 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. (C) 2001 Elsevier Science B.V. All rights reserved.

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Documento generato il 18/11/17 alle ore 03:49:03