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采用基于第一性原理密度泛函理论的平面波赝势方法,对0.5NdAlO3-0.5CaTiO3晶体进行结构优化,并对其能带结构,态密度和光学性质进行了理论计算.结构优化后晶格参数与实验数据相符合,误差小于1%;能带计算结果表明0.5NdAlO3-0.5CaTiO3为间接带隙,带隙值为0.52eV;费米面附近的能带由Nd-4f,O-2p,Nd-4p,Al-3p,Ti-4d层的电子态密度确定.同时也计算了该结构的介电函数,反射率和复折射率等光学性质.
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关键词:
- 0.5NdAlO3-0.5CaTiO3 /
- 电子结构 /
- 光学性质 /
- 第一性原理
The optimized crystal structure, energy band, density of states, and optical properties of 0.5NdAlO3-0.5CaTiO3 are calculated by the plane wave ultrasoft pseudopotential method based on the first-principles density functional theory. The optimized crystal parameters are in good agreement with the experimental ones and the errors are less than 1%. The calculated energy band results indicate that 0.5NdAlO3-0.5CaTiO3 has an indirect band gap of 0.52 eV. The energy band near Fermi level is determined by the density of states of Nd-4f, O-2p, Nd-4p, Al-3p, Ti-4d electrons. Moreover, the dielectric function, reflectivity and refractive index of 0.5NdAlO3-0.5CaTiO3 are also calculated.-
Keywords:
- 0.5NdAlO3-0.5CaTiO3 /
- electronic structure /
- optical property /
- first principle
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[14] Broyden C G 1970 Inst. Math. Appl. 6 222
[15] Fletcher R 1970 J. Comput. 13 317
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[17] Shanno D E 1970 Math. Comput. 24 647
[18] Vanderbilt D 1990 Phys. Rev. B 41 7892
[19] Monkhorst H J, Pack J D 1976 Phy. Rev. B 13 5188
[20] Shen J C 1992 Semiconductor spectra and optical properties (Bei-jing: Science Press) p76–94
[21] Feng K C 2001 Solid State Spectroscopy (Hefei: University of Science and Technology of China) p71–75
[22] Yang Y X, Zhong W L, Wang C L, Zhang P L 2001 Phys. Letters A 291 338
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[1] Reaney I M, Iddles D 2006 J. Am. Ceram. Soc. 89 2063
[2] Jancar B, Suvorov D, Valent M, Drazic G 2003 J. Eur. Ceram. Soc. 23 1391
[3] Kim M H, Woo C S, Nahm S, Choi C H, Lee H J, Park H M 2002 Mater. Res. Bull. 37 605
[4] Grebenshchikov R G, Popova V F, Shirvinskaya A K 2003 Glass Phys. Chem. 29 194
[5] Yashima M, Ali R 2009 Solid State Ionics 180 120
[6] Wang Y X, Zhong W L, Wang C L, Zhang P L 2002 Acta Phys. Sin. 51 171 (in Chinese) [王渊旭, 钟维烈, 王春雷, 张沛霖 2002 物理学报 51 171]
[7] Peng Y P, Wang Y X, Zhang L, Zhang P L, Zhong W L 2000 Acta Phys. Sin. 49 1140 (in Chinese) [彭毅萍, 王渊旭, 张磊, 张沛霖, 钟维烈 2002 物理学报 49 1140]
[8] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter. 14 2717
[9] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Kristallogr 220 567
[10] Marlo M 2000 Phys. Rev. B 62 2899
[11] Hou Q Y, Zhang Y, Chen Y, Shang J X, Gu J H 2008 Acta Phys. Sin. 57 5381 (in Chinese) [侯清玉, 张跃, 陈粤, 尚家香, 谷景化 2008 物理学报 bf 57 5381]
[12] Gao W, Gong S L, Zhu J Q, Ma G J 2011 Acta Phys. Sin. 60 027104 (in Chinese) [高巍, 巩水利, 朱嘉琦, 马国佳 2011 物理学报 60 027104]
[13] Xin X G, Chen X, Zhou J J, Shi S Q 2011 Acta Phys. Sin. 60 028201 (in Chinese) [忻晓桂, 陈香, 周晶晶, 施思齐 2011 物理学报 60 028201]
[14] Broyden C G 1970 Inst. Math. Appl. 6 222
[15] Fletcher R 1970 J. Comput. 13 317
[16] Goldfarb D 1970 Math. Comput. 24 23
[17] Shanno D E 1970 Math. Comput. 24 647
[18] Vanderbilt D 1990 Phys. Rev. B 41 7892
[19] Monkhorst H J, Pack J D 1976 Phy. Rev. B 13 5188
[20] Shen J C 1992 Semiconductor spectra and optical properties (Bei-jing: Science Press) p76–94
[21] Feng K C 2001 Solid State Spectroscopy (Hefei: University of Science and Technology of China) p71–75
[22] Yang Y X, Zhong W L, Wang C L, Zhang P L 2001 Phys. Letters A 291 338
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