| Issue |
Europhys. Lett.
Volume 37, Number 4, February I 1997
|
|
|---|---|---|
| Page(s) | 287 - 292 | |
| Section | Condensed matter: electronic structure, electrical, magnetic and optical properties | |
| DOI | https://doi.org/10.1209/epl/i1997-00145-8 | |
| Published online | 01 September 2002 | |
Electronic structure, charge distribution, and charge transfer in alpha- and beta-Si3N4 and at the Si (111)/Si3N4(001) interface
Concurrent Computing Laboratory for Materials Simulations, Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA
Received:
21
October
1996
Accepted:
8
January
1997
The electronic structure, charge distribution, and charge transfer in α-
and β- 
and at the 
interface have
been studied using a self-consistent first-principles LCAO method. The
calculated charge transfer suggests that both in α- and β-phases,
the ionic formula may be written as 
. For the 
interface, the silicon atoms from the 
side
give some electrons to the N atoms of forming the Si-N bonds at
the interface. One Si-N bond is associated with a charge transfer of about 0.31
electrons.
PACS: 73.20.-r – Surface and interface electron states / 73.61.Ng – Insulators / 73.40.Ty – Semiconductor-insulator-semiconductor structures
© EDP Sciences, 1997
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