Article ID Journal Published Year Pages File Type
1813069 Physica B: Condensed Matter 2008 7 Pages PDF
Abstract

The crystal structures, electronic structures and optical properties of γ-Si3N4 doped with La are studied using the plane-wave pseudo-potential method (PWP) based upon the density functional theory with Perdew-Wang 91 (PW91) generalized gradient approximation (GGA). The calculated band gap of doping γ-Si3N4 was found to significantly decrease after the introduction of La. The band structures of γ-Si3N4 behave like semiconductors for low La concentration and metal for high La concentration. The calculated optical properties showed that the static dielectric constant of γ-Si3N4 doped with La is much higher than that of undoped γ-Si3N4, so it may act as a new dielectric and refractive material.

Related Topics
Physical Sciences and Engineering Physics and Astronomy Condensed Matter Physics
Authors
, , , ,