Effects of vacancy on the electronic and optical properties of β-Si3N4 by first-principles

We use a first-principles calculation to explore the effects of vacancies on structural, electronic and optical properties of β-Si3N4 based on density functional theory (DFT). The results show that...

[1]  P. La,et al.  Electronic structures and optical properties of IV A elements-doped 3C-SiC from density functional calculations , 2018, Modern Physics Letters B.

[2]  X. Hou,et al.  Formation mechanism of elongated β–Si3N4 crystals in Fe–Si3N4 composite via flash combustion , 2018, Ceramics International.

[3]  P. La,et al.  Investigation of electronic structures and optical properties of β-Si3N4 doped with IV A elements: A first-principles simulation , 2018 .

[4]  P. La,et al.  Molecular Dynamics Study of Superelastic Performance of a β-Si3N4 Nanohelical Coil. , 2016, The journal of physical chemistry letters.

[5]  Hongjie Wang,et al.  Fabrication of dense β-Si3N4-based ceramic coating on porous Si3N4 ceramic , 2015 .

[6]  M. Segall,et al.  Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation , 2010 .

[7]  A. Xiang,et al.  Effects of Single Vacancy on Electronic and Optical Properties for γ-Si3N4 , 2010 .

[8]  Jianfeng Yang,et al.  Microstructure and property enhancement of silicon nitride-barium aluminum silicate composites with β-Si3N4 seed addition , 2009, Journal of Materials Science.

[9]  Wenjun Zhu,et al.  Electronic structures and optical properties of γ-Si3N4 doped with La , 2008 .

[10]  K. Burke,et al.  Perdew, Burke, and Ernzerhof Reply: , 1998 .

[11]  Blöchl,et al.  Improved tetrahedron method for Brillouin-zone integrations. , 1994, Physical review. B, Condensed matter.

[12]  H. Monkhorst,et al.  "Special points for Brillouin-zone integrations"—a reply , 1977 .