Electronic structure of Ba-Si-N compounds with different Ba/Si ratios from first principles calculations

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

Research output: Chapter in Book/Report/Conference proceedingChapterAcademicpeer-review

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Abstract

Ternary barium silicon nitrides have been reported with intriguing crystal chemistry. First-principles calculations were applied to study the electronic properties of the ternary barium silicon nitrides, as well as those of the recently discovered silicon nitride with spinel structure (ã-Si3N4). The calculations show that the Ba/Si ratio, i.e. the degree of cross-linking between the SiN4 tetrahedra, has a strong influence on the electronic structure. The local electronic stucture of the nitrogen atoms is influences strongly by its coordination number with Si (NSix), as well as the way the SiN4 tetrahedra are connected (corner- vs. edge-sharing). The valence band is composed of predominantly the N 2p states. The calculations also show that the top of the valence band consists mainly of the 2p states of the N atoms with less Si neighbours. With the exceptions of ã-Si3N4 in which also SiN6 coordination is present, the calculated energy gap of the remaining compounds becomes larger with increasing degree of cross-linking between the SiN4 tetrahedra, in agreement with experimental results.
Original languageEnglish
Title of host publicationRecent research developments in materials science
EditorsS.G. Pandalai
Pages283-291
Volume4,1
Publication statusPublished - 2003

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silicon nitrides
tetrahedrons
electronic structure
barium
valence
coordination number
electronics
nitrogen atoms
spinel
chemistry
crystals
atoms

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Fang, C. M., Hintzen, H. T. J. M., & With, de, G. (2003). Electronic structure of Ba-Si-N compounds with different Ba/Si ratios from first principles calculations. In S. G. Pandalai (Ed.), Recent research developments in materials science (Vol. 4,1, pp. 283-291)
Fang, C.M. ; Hintzen, H.T.J.M. ; With, de, G. / Electronic structure of Ba-Si-N compounds with different Ba/Si ratios from first principles calculations. Recent research developments in materials science. editor / S.G. Pandalai. Vol. 4,1 2003. pp. 283-291
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abstract = "Ternary barium silicon nitrides have been reported with intriguing crystal chemistry. First-principles calculations were applied to study the electronic properties of the ternary barium silicon nitrides, as well as those of the recently discovered silicon nitride with spinel structure ({\~a}-Si3N4). The calculations show that the Ba/Si ratio, i.e. the degree of cross-linking between the SiN4 tetrahedra, has a strong influence on the electronic structure. The local electronic stucture of the nitrogen atoms is influences strongly by its coordination number with Si (NSix), as well as the way the SiN4 tetrahedra are connected (corner- vs. edge-sharing). The valence band is composed of predominantly the N 2p states. The calculations also show that the top of the valence band consists mainly of the 2p states of the N atoms with less Si neighbours. With the exceptions of {\~a}-Si3N4 in which also SiN6 coordination is present, the calculated energy gap of the remaining compounds becomes larger with increasing degree of cross-linking between the SiN4 tetrahedra, in agreement with experimental results.",
author = "C.M. Fang and H.T.J.M. Hintzen and {With, de}, G.",
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Fang, CM, Hintzen, HTJM & With, de, G 2003, Electronic structure of Ba-Si-N compounds with different Ba/Si ratios from first principles calculations. in SG Pandalai (ed.), Recent research developments in materials science. vol. 4,1, pp. 283-291.

Electronic structure of Ba-Si-N compounds with different Ba/Si ratios from first principles calculations. / Fang, C.M.; Hintzen, H.T.J.M.; With, de, G.

Recent research developments in materials science. ed. / S.G. Pandalai. Vol. 4,1 2003. p. 283-291.

Research output: Chapter in Book/Report/Conference proceedingChapterAcademicpeer-review

TY - CHAP

T1 - Electronic structure of Ba-Si-N compounds with different Ba/Si ratios from first principles calculations

AU - Fang, C.M.

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

AU - With, de, G.

PY - 2003

Y1 - 2003

N2 - Ternary barium silicon nitrides have been reported with intriguing crystal chemistry. First-principles calculations were applied to study the electronic properties of the ternary barium silicon nitrides, as well as those of the recently discovered silicon nitride with spinel structure (ã-Si3N4). The calculations show that the Ba/Si ratio, i.e. the degree of cross-linking between the SiN4 tetrahedra, has a strong influence on the electronic structure. The local electronic stucture of the nitrogen atoms is influences strongly by its coordination number with Si (NSix), as well as the way the SiN4 tetrahedra are connected (corner- vs. edge-sharing). The valence band is composed of predominantly the N 2p states. The calculations also show that the top of the valence band consists mainly of the 2p states of the N atoms with less Si neighbours. With the exceptions of ã-Si3N4 in which also SiN6 coordination is present, the calculated energy gap of the remaining compounds becomes larger with increasing degree of cross-linking between the SiN4 tetrahedra, in agreement with experimental results.

AB - Ternary barium silicon nitrides have been reported with intriguing crystal chemistry. First-principles calculations were applied to study the electronic properties of the ternary barium silicon nitrides, as well as those of the recently discovered silicon nitride with spinel structure (ã-Si3N4). The calculations show that the Ba/Si ratio, i.e. the degree of cross-linking between the SiN4 tetrahedra, has a strong influence on the electronic structure. The local electronic stucture of the nitrogen atoms is influences strongly by its coordination number with Si (NSix), as well as the way the SiN4 tetrahedra are connected (corner- vs. edge-sharing). The valence band is composed of predominantly the N 2p states. The calculations also show that the top of the valence band consists mainly of the 2p states of the N atoms with less Si neighbours. With the exceptions of ã-Si3N4 in which also SiN6 coordination is present, the calculated energy gap of the remaining compounds becomes larger with increasing degree of cross-linking between the SiN4 tetrahedra, in agreement with experimental results.

M3 - Chapter

SN - 9788127100223

VL - 4,1

SP - 283

EP - 291

BT - Recent research developments in materials science

A2 - Pandalai, S.G.

ER -

Fang CM, Hintzen HTJM, With, de G. Electronic structure of Ba-Si-N compounds with different Ba/Si ratios from first principles calculations. In Pandalai SG, editor, Recent research developments in materials science. Vol. 4,1. 2003. p. 283-291