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本研究在基于第一性原理的密度泛函理论(DFT)框架下, 采用局域密度近似(LDA)和赝势平面波方法, 计算了平衡结构尖晶石型 -AlON的态密度和光学性质参数．结合表征电子结构的态密度, 分析了 -AlON在030 eV范围内的复介电函数以及由其导出的折射率、反射谱、 吸收谱等．理论计算得出: -AlON零频介电常数1(0)=2.60, 折射率n0=1.61, 在红外到近紫外以及20.23 eV以上的紫外波段,其光吸收趋近于零, 表现为光学透明. 理论计算结果与相关实验数据相一致, 为 -AlON在光学窗口及头罩材料等方面的应用提供了理论依据和参考.Based on the density function theory, the electronic structure, densities of states, and optical properties of -AlON are calculated by using the local density approximation and plane-wave pseudoptential method. The complex dielectric functions and the optical properties including refractive index, reflection spectra, absorption spectra of -AlON are analyzed in terms of calculated density of state. As shown by the theoretical calculation, the static dielectric function of -AlON is 1(0)=2.60, and the refractive index is n0=1.61, its absorptions in a range from IR to NUV and a UV range up to 20.23eV all approach to zero, showing the optical transparent behaviors . The calculated results are consistent with relevant experimental values, providing theoretical basis and reference for the application of the optical material to windows and domes.
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Keywords:
- -AlON /
- first-principles /
- electronic structure /
- optical properties
[1] McCauley J M 1978 J. Am. Ceram. Soc. 61 372
[2] McCauley J M Corbin N D 1979 J. Am. Ceram. Soc. 62 476
[3] Hartnett T M, Maguire E A, Gentilman R L, Corbin N D, Mc- Cauley J W 1982 Cera. Eng. and Sci. Proc. 3 67
[4] McCauley J M, Parimal P, Mingwei C, Gilde G, Strassburger E, Paliwal B, Ramesh K T, Dandekar D P 2009 J. Eur. Ceram. Soc. 29 223
[5] Chang M F, Rudi M, Hubertus T H, Gijsbertus D W 2001 J. Am. Ceram. Soc. 84 2633
[6] Onyekwelu U O, Lowther J E 2010 Chemical Physics Letters 494 323
[7] Alay-e-Abbas S M, Sabir N, Saeed Y, Shaukat A 2010 J. Alloys. Compd 503 10
[8] Yue L C, Ma X G, Tang H, Wang Y, Li X, Jiang J J, 2010 Acta Phys. Sin. 59 1314 (in Chinese) [乐伶聪, 马新国, 唐豪, 王扬, 李翔, 江建军 2010 59 1314]
[9] Hohenberg P, Kohn W 1964 Phys.Rev. 136 B864
[10] Kresse G, Hanfner J 1993 Phys. Rev. B 47 558
[11] Kresse G, Furthmuller 1996 J.Comput Mater Sci. 6 15
[12] Kresse G, Hanfner J 1994 J. Phys: Condens Matter. 6 8245
[13] Monkhorst H J, Pack D J 1976 Phys. Rev. B 13 5188
[14] Huang K 1988 Solid-State Physics (Beijing: Higher Education Press) (in Chinese) [黄昆 1988 固体物理学 (北京: 高等教育出版社)]
[15] Shen X C 2002 The Spectrum and Optical Property of Semiconductor (Beijing: Science Press) (in Chinese) [沈学础 2002 半导体光谱和光学性质 (第二版) (北京: 科学出版社)]
[16] French R H 1990 J. Am. Ceram. Soc. 73 477
[17] Li Z Q, Yin Y L, Liu X D, Li L Y, Liu H, Song Q G 2009 J. Appl. Phys.106 083701
[18] Dantas J M, Lalic M V 2010 Optical Materials 32 1633
[19] Zhang J K, Deng S H, Jin H, Liu Y L 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧, 刘悦林 2007 56 5371]
[20] Cui D M, Xie Q, Chen Q, Zhao F J, Li X Z 2010 Acta Phys. Sin. 59 2027 (in Chinese) [崔冬萌, 谢泉, 陈茜, 赵凤娟, 李旭珍 2010 59 2027]
[21] Edward D P 1991 Handbook of Optical Constants of Solids II (California: Academic Press)
[22] Fang R C 2001 Solid State Spectroscopy (Hefei: University of Science and Technology of China Press) (in chinese) [方容川 2001 固体光谱学 (合肥: 中国科学技术大学出版社)]
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[1] McCauley J M 1978 J. Am. Ceram. Soc. 61 372
[2] McCauley J M Corbin N D 1979 J. Am. Ceram. Soc. 62 476
[3] Hartnett T M, Maguire E A, Gentilman R L, Corbin N D, Mc- Cauley J W 1982 Cera. Eng. and Sci. Proc. 3 67
[4] McCauley J M, Parimal P, Mingwei C, Gilde G, Strassburger E, Paliwal B, Ramesh K T, Dandekar D P 2009 J. Eur. Ceram. Soc. 29 223
[5] Chang M F, Rudi M, Hubertus T H, Gijsbertus D W 2001 J. Am. Ceram. Soc. 84 2633
[6] Onyekwelu U O, Lowther J E 2010 Chemical Physics Letters 494 323
[7] Alay-e-Abbas S M, Sabir N, Saeed Y, Shaukat A 2010 J. Alloys. Compd 503 10
[8] Yue L C, Ma X G, Tang H, Wang Y, Li X, Jiang J J, 2010 Acta Phys. Sin. 59 1314 (in Chinese) [乐伶聪, 马新国, 唐豪, 王扬, 李翔, 江建军 2010 59 1314]
[9] Hohenberg P, Kohn W 1964 Phys.Rev. 136 B864
[10] Kresse G, Hanfner J 1993 Phys. Rev. B 47 558
[11] Kresse G, Furthmuller 1996 J.Comput Mater Sci. 6 15
[12] Kresse G, Hanfner J 1994 J. Phys: Condens Matter. 6 8245
[13] Monkhorst H J, Pack D J 1976 Phys. Rev. B 13 5188
[14] Huang K 1988 Solid-State Physics (Beijing: Higher Education Press) (in Chinese) [黄昆 1988 固体物理学 (北京: 高等教育出版社)]
[15] Shen X C 2002 The Spectrum and Optical Property of Semiconductor (Beijing: Science Press) (in Chinese) [沈学础 2002 半导体光谱和光学性质 (第二版) (北京: 科学出版社)]
[16] French R H 1990 J. Am. Ceram. Soc. 73 477
[17] Li Z Q, Yin Y L, Liu X D, Li L Y, Liu H, Song Q G 2009 J. Appl. Phys.106 083701
[18] Dantas J M, Lalic M V 2010 Optical Materials 32 1633
[19] Zhang J K, Deng S H, Jin H, Liu Y L 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧, 刘悦林 2007 56 5371]
[20] Cui D M, Xie Q, Chen Q, Zhao F J, Li X Z 2010 Acta Phys. Sin. 59 2027 (in Chinese) [崔冬萌, 谢泉, 陈茜, 赵凤娟, 李旭珍 2010 59 2027]
[21] Edward D P 1991 Handbook of Optical Constants of Solids II (California: Academic Press)
[22] Fang R C 2001 Solid State Spectroscopy (Hefei: University of Science and Technology of China Press) (in chinese) [方容川 2001 固体光谱学 (合肥: 中国科学技术大学出版社)]
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