Computer Simulation of the Magnesium Silicide Polymorphs

Abstract:

The anti-cotunnite magnesium silicide was constructed, and its absorption coefficient, dielectric function and loss function have been investigated through the plane-wave pseudo- potential calculations based on the density functional theory. In our scheme, we consider the Mg2Si crystal without defects or cracks. Significant features have been observed for the optical properties in the low-energy region and the high-energy region. The main focus of this paper is to determine the high-pressure optical properties of Mg2Si and find out if this material can be used as high-performance thermoelectric devices.

• Periodical: Applied Mechanics and Materials (Volumes 170-173)
• Pages: 3312-3315
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.170-173.3312
• Online since: May 2012
• Authors: Dong Chen, Chao Xu
• Keywords: Information Technology (IT), Optical Property, Semiconductor

References

[1] K. Valset, E. Flage-Larsen, P. Stadelmann and J. Taftò: Acta Mater. Vol. 60 (2012), p.972

[2] K. Hachiya, T. Goto and R. Hagiwara: Electrochim. Acta Vol. 53 (2007), p.46

[3] W. B. Ren, Y. H. Han, C. L. Liu, N. N. Su, Y. Li, B. H. Ma, Y. Z. Ma and C. X. Cao: Solid State Commun. Vol. 152 (2012), p.440

[4] S. Q. Tang, J. X. Zhou, C. W. Tian and Y. S. Yang: Trans. Nonferrous Met. Soc. China Vol. 21 (2011), p. (1932)

[5] Y. C. Pan, X. F. Liu and H. Yang: Mater. Charact. Vol. 55 (2005), p.241

[6] J. Hao, B. Zou, P. W. Zhu, C. X. Gao, Y. W. Li, D. Liu, K. Wang, W. W. Lei, Q. L. Cui and G. T. Zou: Solid State Commun. Vol. 149 (2009), p.689

DOI: 10.1016/j.ssc.2009.02.018

[7] N. Takagi, Y. Sato, T. Matsuyama, H. Tatsuoka, M. Tanaka, C. Feng and H. Kuwabara: Appl. Surf. Sci. Vol. 244 (2005), p.330

[8] K. Kunc, I. Loa and K. Syassen: Phys. Rev. B Vol. 77 (2008), p.94110

[9] Y. H. Duan and D. C. Sorescu: Phys. Rev. B Vol. 79 (2009), p.014301

[10] M. Li, C. Cao, Y. Ma, D. Wang, Y. Li and J. Liu: Appl. Phys. Lett. Vol. 90 (2007), p.113507

[11] H. K. Mao, J. Xu and P. M. Bell: J. Geophys. Res. Vol. 91 (1986), p.4673

[12] J. I. Tani and H. Kido: Intermetallics Vol. 16 (2008), p.418

[13] Z. L. Du, T. J. Zhu and X. B. Zhao: Mater. Lett. Vol. 66 (2012), p.76

[14] N. Troullier and J. L. Martins: Phys. Rev. B Vol. 43 (1991), p. (1993)

[15] J. P. Perdew, K. Burke and M. Ernzerhof: Phys. Rev. Lett. Vol. 77 (1996), p.3865

[16] H. J. Monkhorst and J. D. Pack: Phys. Rev. B Vol.13 (1976), p.5188

[17] T. B. Nasr, H. B. Abdallah and R. Bennaceur: Physica B Vol. 405 (2010), p.3427

[18] P. Nozieres: Phys. Rev. Lett. Vol. 8 (1959), p.1