Advanced search
Publication Cover
Materials Research Innovations Volume 17, 2013 - Issue 3
Submit an article Journal homepage
188
Views
8
CrossRef citations to date
0
Altmetric
Original Articles

First principles calculations of electronic structures and optical properties of Al- and Ca-doped β-Si3N4

X. F. LuState Key Laboratory for Mechanical Behavior of MaterialsSchool of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an710049, China
,
D. QiuState Key Laboratory for Mechanical Behavior of MaterialsSchool of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an710049, China
,
M. ChenState Key Laboratory for Mechanical Behavior of MaterialsSchool of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an710049, China
,
L. FanState Key Laboratory for Mechanical Behavior of MaterialsSchool of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an710049, China
,
C. WangState Key Laboratory for Mechanical Behavior of MaterialsSchool of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an710049, China
,
H. J. WangState Key Laboratory for Mechanical Behavior of MaterialsSchool of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an710049, ChinaCorrespondence[email protected]
&
G. J. QiaoState Key Laboratory for Mechanical Behavior of MaterialsSchool of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an710049, China
 show all
Pages 201-206 | Received 09 May 2012, Accepted 23 Jun 2012, Published online: 12 Nov 2013

References

  • Cai Y. Q., Zhang L. T., Zeng Q. F., Cheng L. F. and Xu Y. D.: ‘First-principles study of vibrational and dielectric properties of β-Si3N4’, Phys. Rev. B, 2006, 74B, 174301.
  • Guo C. L., Xing Z., Ma X. J., Xu L. Q. and Qian Y. T.: ‘Solvothermal synthesis of Si3N4 nanomaterials at a low temperature’, J. Am. Ceram. Soc., 2008, 91, 1725–1728.
  • Painter G. S. and Becher P. F.: ‘First-principles study of the effects of halogen dopants on the properties of intergranular films in silicon nitride ceramics’, Phys. Rev. B, 2002, 65B, 064113.
  • Painter G. S., Becher P. F., Shelton W. A., Satet R. L. and Hoffmann M. J.: ‘First-principles study of rare-earth effects on grain growth and microstructure in β-Si3N4 ceramics’, Phys. Rev. B, 2004, 70B, 144108.
  • Guo C. L., Xing Z., Ma X. J., Xu L. Q. and Qian Y. T.: ‘Solvothermal synthesis of Si3N4 nanomaterials at a low temperature’, J. Am. Ceram. Soc., 2008, 91, 1725.
  • Painter G. S., Averill F. W., Becher P. F., Shibata N., van Benthem K. and Pennycook S. J.: ‘First-principles study of rare earth adsorption at β-Si3N4 interfaces’, Phys. Rev. B, 2008, 78B, 214206.
  • Ziegler A., Idrobo J. C., Cinibulk M. K., Browing Kisielowski N. D. and Ritchie R. O.: ‘Interface structure and atomic bonding characteristics in silicon nitride ceramics’, Science, 2004, 306, 1768.
  • Shibata N., Pennycook S. J., Gosnell T. R., Painter G. S., Shelton W. A. and Becher P. F.: ‘Observation of rare-earth segregation in silicon nitride ceramics at subnanometer dimension’, Nature, 2004, 428, 730.
  • Ding Y. C., Xiang A. P., Luo J., He X. J., Cai Q. and Hu X. F.: ‘First-principles study electronic and optical properties of p-type Al-doped γ-Si3N4’, Physica B, 2010, 405B, 828.
  • Ding Y. C., Xiang A. P., Xu M. and Zhu W. J.: ‘Electronic structures and optical properties of γ-Si3N4 doped with La’, Physica B, 2008, 403B, 2200.
  • Perdew J., Burke K. and Ernzerhof M.: ‘Generalize gradient approximation made simple’, Phys. Rev. Lett., 1996, 77, 3865.
  • Car R. and Parrinello M.: ‘Unified approach for molecular dynamics and density-functional theory’, Phys. Rev. Lett., 1985, 55, 2471.
  • Vanderbilt D.: ‘Soft self-consistent pseudopotentials in a generalized eigenvalue formalism’, Phys. Rev. B, 1990, 41B, 7892.
  • Borgen O. and Seip H. M.: ‘The crystal structure of beta-Si3N4’, Acta Chem. Scand., 1961, 15, 1709.
  • Billy M., Labbe J. C., Selvaraj A. and Roult G.: ‘Modifications structurales du nitrure de silicium en function de la temperature’, Mater. Res. Bull., 1983, 18, (8), 921.
  • Zhang S. B. and Northrup J. E.: ‘Chemical potential dependence of defect formation energies in GaAs: application to Ga self-diffusion’, Phys. Rev. Lett., 1991, 67, 2339.
  • Karcher R., Ley L. and Johnson R. L.: ‘Electronic structure of hydrogenated and unhydrogenated amorphous SiN x: a photoemission study’, Phys. Rev. B, 1984, 30B, 1896.
  • Saha S., Sinha T. P. and Mookerjee A.: ‘Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO3’, Phys. Rev. B, 2000, 62B, 8828.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.