Abstract
| Original language | English |
|---|---|
| Title of host publication | Recent research developments in materials science |
| Editors | S.G. Pandalai |
| Pages | 283-291 |
| Volume | 4,1 |
| Publication status | Published - 2003 |
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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 proceeding › Chapter › Academic › peer-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 -