ELECTRONIC-STRUCTURE, CHARGE-DISTRIBUTION, AND CHARGE-TRANSFER IN ALPHA-SI3N4 AND BETA-SI3N4 AND AT THE SI(111) SI3N4(001) INTERFACE/

Authors
ZHAO GL BACHLECHNER ME
Citation
Gl. Zhao et Me. Bachlechner, ELECTRONIC-STRUCTURE, CHARGE-DISTRIBUTION, AND CHARGE-TRANSFER IN ALPHA-SI3N4 AND BETA-SI3N4 AND AT THE SI(111) SI3N4(001) INTERFACE/, Europhysics letters, 37(4), 1997, pp. 287-292
Citations number
16
Categorie Soggetti
Physics
Journal title
Europhysics letters → ACNP
ISSN journal
02955075
Volume
37
Issue
4
Year of publication
1997
Pages
287 - 292
Database
ISI
SICI code
0295-5075(1997)37:4<287:ECACIA>2.0.ZU;2-Z
Abstract
The electronic structure, charge distribution, and charge transfer in alpha- and beta-Si3N4 and at the Si(111)/Si3N4(001) interface have bee n studied using a self-consistent first-principles LCAO method. The ca lculated charge transfer suggests that both in alpha- and beta-phases, the ionic formula may be written as (Si3N4-0.93)-N-+1.24 For the Si(1 11)/Si3N4(001) interface, the silicon atoms from the Si(lll) side give some electrons to the N atoms of Si3N4 forming the Si-N bonds at the interface. One Si-N bond is associated with a charge transfer of about 0.31 electrons.