Optical Properties of Mg(OH)₂ Using First-Principles Method

Abstract:

The optical properties of the Mg (OH)₂ crystalline powder samples, which were prepared by us, were investigated by first-principles method. The calculated results show that the static state dielectric function ε₁(0) for Mg (OH)₂ is 2.8673. The peak value range for the Mg (OH)₂ absorption coefficient is mainly in the energy range from 45.521 eV to 66.0213 eV. Moreover, absorption coefficient researches its maximum, which is 1490460cm^-1, at the energy of 63.7988eV. Besides, when energy is greater than 66.3901eV, the reflectivity rate is one. And the average static state refractive rate n (0) for Mg (OH)₂ is 1.6292. While the maximum peak of energy loss function for Mg (OH)₂ is in 20.4755eV.

• Periodical: Advanced Materials Research (Volume 412)
• Pages: 427-431
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.412.427
• Online since: November 2011
• Authors: Qing Li Ren, Qiang Luo, Yan Hong Hou
• Keywords: First-Principles Method, Magnesium Hydroxide, Optical Property

References

[1] L.W. Finger and C.T. Prewitt: Geophys. Res. Lett. Vol. 16 (1989), p.1395.

[2] M. Kanzaki: Phys. Earth Planet. Inter. Vol. 66 (1991), p.307.

[3] M.B. Kruger: J. Chem. Phys. Vol. 91(1989), p.5910.

[4] T.S. Duffy, T.J. Ahrens and M.A. Lange: J. Geophys. Res. Vol. 96 (1991), p.14319.

[5] S.A.T. Redfern and B.J. Wood: Am. Mineral. Vol. 77 (1992), p.1129.

[6] Y. Fei and H.K. Mao: J. Geophys. Res. Vol. 98 (1993), p.11875.

[7] J.B. Parise, K. Leinenweber, D.J. Weidnner, et al. Am. Mineral. Vol. 79(1994), p.193.

[8] M. Catti, G. Ferraris, S. Hull and A. Pavese: Phys. Chem. Miner. Vol. 22(1995), p.200.

[9] T.S. Duffy, C. Meade, Y. Fei, et al.: Am. Mineral. Vol. 80(1995), p.222.

[10] H.Q. Cao, H. Zheng, J.F. Yin, et al.: J. Phys. Chem. C, Vol. 114 (2010), p.17362.

[11] U. Schartel, B. Macromol: Chem. Phys. Vol. 205(2004), p.2185.

[12] J. Lv, L. Qiu, B. Qu: Nanotechnology. Vol. 15(2004), p.1576.

[13] D.M. Sherman: Am. Mineral. Vol. 76(1991), p.1769.

[14] P. D'Arco, M. Caus`a, C. Roetti and B. Silvi: Phys. Rev. B. Vol. 47(1993), p.3522.

[15] S. Raugei, P.L. Silvestrelli and M. Parrinello: Phys. Rev. Lett. Vol. 83(1999), p.2222.

[16] T. Paweł, M. Andrzej, P. Krzysztof, et al.: J. Phys.: Condens. Matter. Vol. 22 (2010), p.445403.

[17] M. Mookherjee and L. Stixrude: Am. Mineral. Vol. 91(2006), p.127.

[18] F. Zigan and R. Rothbauer: Neues Jahrb. Miner. Monatsh. (1967), p.137.

[19] D.E. Partin, M. O'Keefe and R.B. Von Dreele: J. Appl. Crystallogr. Vol. 27(1994), p.581.

[20] H. Megaw: Crystal Structures: A Working Approach (Philadelphia: WB Sanders, 1973).

[21] J.B. Parise, B. Theroux, R. Li, et al.: Phys. Chem. Miner. Vol. 25(1998), p.130.

[22] J.B. Parise, J.S. Loveday, R.J. Nelmes and H. Kagi: Phys. Rev. Lett. Vol. 83(1999), p.328.

[23] L. Desgranges, G. Calvarin and G. Chevrier: Acta Crystallogr. B. Vol. 52(1996), p.82.

[24] Q.L. Ren, B. Liu, S.T. Chen: Rare Metal Materials Science and Engineering, (2004), p.1.

[25] X.C. Shen: Semiconductor spectrum and optical property (Science Press, China 1992).