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Interesting physical properties of the new spinel phase of Si3N4 and C3N4

Mo, S.-D. and Ouyang, L. and Ching, W. Y. and Tanaka, I. and Koyama, Y. and Riedel, R. (1999):
Interesting physical properties of the new spinel phase of Si3N4 and C3N4.
83, In: Physical review letters, (24), APS, pp. 5046-5049, [Article]

Abstract

The physical properties of the new high-pressure spinel phase of Si3N4 and C3N4 were studied by first-principles calculations. The presence of Si at the octahedral site and the elongated Si-N bonds under pressure have a profound effect on many properties of Si3N4 including lowering the compressibility, decreasing the direct band gap and effective mass, increasing the static dielectric constants, and enhancing covalent bonding. The last effect is explained by calculating the bond order and number of bonds. Possible routes of synthesis at lower pressure and potential applications are suggested.

Item Type: Article
Erschienen: 1999
Creators: Mo, S.-D. and Ouyang, L. and Ching, W. Y. and Tanaka, I. and Koyama, Y. and Riedel, R.
Title: Interesting physical properties of the new spinel phase of Si3N4 and C3N4
Language: English
Abstract:

The physical properties of the new high-pressure spinel phase of Si3N4 and C3N4 were studied by first-principles calculations. The presence of Si at the octahedral site and the elongated Si-N bonds under pressure have a profound effect on many properties of Si3N4 including lowering the compressibility, decreasing the direct band gap and effective mass, increasing the static dielectric constants, and enhancing covalent bonding. The last effect is explained by calculating the bond order and number of bonds. Possible routes of synthesis at lower pressure and potential applications are suggested.

Journal or Publication Title: Physical review letters
Volume: 83
Number: 24
Publisher: APS
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Dispersive Solids
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 19 Nov 2008 16:21
Funders: Work at UMKC is supported by the Department of Energy under Grant No. DE-FG02-84ER45170. I. T. is supported by the ACT program of JST., R. R. is supported by DFG under Contract No. Ri 510/14-1 and also the Fonds der Chemischen Industrie, Frankfurt, Germany.
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