Open AccessFirst-principles study on the electrical structures and optical properties of β-Si3N4
Author(s) -
Pan Hong-Zhe,
Xu Ming,
Weiliang Zhu,
Haiping Zhou
Publication year - 2006
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.55.3585
Subject(s) - materials science , electronic band structure , lattice constant , band gap , plane wave , condensed matter physics , lattice (music) , thermodynamics , optoelectronics , optics , diffraction , physics , acoustics
Electrical structures and optical properties of β-Si3N4 have been calculated by means of plane wave pseudo-potential method (PWP) with GGA. The results such as lattice constants and band structures are in good agreement with experimental data. Furthermore, the pressure-dependent coefficient and band gap of β-Si3N4 have also been calculated, which will be helpful in the application of Si3N4 under high pressure.