Electronic Structures and Optical Properties of Wollastonite

Abstract:

The crystal structure of wollastonite is triclinic. Electronic structures and optical properties of wollastonite were studied using a quantum mechanical first principles approach. The geometric parameters, electric and optical properties of wollastonite are investigated by using the plane-wave ultrasoft-pseudopotential method (PWP).The equilibrium lattice constants are in good agreements with experimental data. The electronic structures reveal that wollastonite has a indirect band (5.4eV) gap and a direct band (5.5eV).Optical properties have been studied and the calculated optical dielectric constant (ε_op) is about 2.68.

• Periodical: Advanced Materials Research (Volume 815)
• Pages: 183-186
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.815.183
• Online since: October 2013
• Authors: Ming He
• Keywords: Electronic Structure, Optical Property, Wollastonite

References

[1] H.P. Wang, S.Q. Xu, S.Q. Lu, S. L. Zhao and B. L . Wang: Ceramics International Vol. 35 (2009), pp.715-2718.

[2] W. Min: Biomaterials Vol. 24 (2003), pp.2133-2151.

[3] M. C. Payne, M. P. Teter, D.C. Allan and T. A. Arias, J. D. Joannopoulos, Rev. Mod. Phys. Vol. 64 (1992) , pp.1045-1097.

[4] D. R. Hamann, K. L Schlnter and C . Chiang : Phys. Rev. Lett. Vol. 43 (1979), p.1494.

[5] T. H Fischer and J. Almlof :J. Phys. Chem. Vol. 96 (1992), p.9768.

[6] R M Wentzcovitch, J .L. Martins and G. D. Price : Phys. Rev. Lett. Vol. 70 (1993), p.3947.

[7] H.A. Kramers: Nature Vol. 117 (1926), pp.775-778.

[8] R. de L. Kronig: J. Opt. Soc. Am. Vol. 12 (1926), pp.547-556.

[9] T. Ito, R. Sadanada, Y. Takeuchi and M. Tokonami: Proc. Jpn. Acad. Vol. 45 (1969) pp.913-918.

[10] J.M. Henriques, E.W.S. Caetano V.N. Fr eire,J.A.P. da Costa and E.L. Albuquerque: Chemical Physics Letters Vol. 427 (2006) , pp.113-116.