[1] Ivanenko L I, Shaposhnikov V L, Filonov A B, et al. Electronic properties of semiconducting silicides: Fundamentals and recent predictions［J］. Thin Solid Films, 2004, 461(1): 141-147.

[2] Elhouichet H, Othman L, Moadhen A, et al. Enhanced photoluminescence of Tb3+ and Eu3+ induced by energy transfer from SnO2 and Si nanocrystallites［J］. Materials Science and Engineering: B, 2003, 105(1/2/3): 8-11.

[3] Nelson J A, Brant E L, Wagner M J. Nanocrystalline Y2O3∶Eu phosphors prepared by alkalide reduction［J］. Chemistry of Materials, 2003, 15(3): 688-693.

[4] Xin H, Ma R Z, Wang L Z, et al. Photoluminescence properties of lamellar aggregates of titania nanosheets accommodating rare earth ions［J］. Applied Physics Letters, 2004, 85(18): 4187-4189.

[5] 吴莉莉, 吴佑实, 邹科, 等. La、Ce掺杂ZnO纳米晶的发光特性［J］. 发光学报, 2008, 29(3): 523-526.

    Wu L L, Wu Y S, Zou K, et al. Photoluminescent properties of La and Ce doped ZnO nanocrystals［J］. Chinese Journal of Luminescence, 2008, 29(3): 523-526.

[6] 丁迎春, 向安平, 徐明, 等. 掺稀土元素(Y,La)的γ-Si3N4的电子结构和光学性质［J］. 物理学报, 2008, 56(10): 5996-6002.

    Ding Y C, Xiang A P, Xu M, et al. Electrical structures and optical properties of doped earth element (Y,La) in γ-Si3N4［J］. Acta Physica Sinica, 2008, 56(10): 5996-6002.

[7] 吴玉喜, 胡智向, 顾书林, 等. 稀土元素(Y,La)掺杂ZnO的电子结构和光学性质［J］. 物理学报, 2011, 60(1): 017101.

    Wu Y X, Hu Z X, Gu S L, et al. Electronic structure and optical properties of rare earth element (Y,La) doped in ZnO［J］. Acta Physica Sinica, 2011, 60(1): 017101.

[8] 张春红, 张忠政, 邓永荣, 等. 稀土(Y,Ce)掺杂β-FeSi2光电性质的第一性原理研究［J］. 光学学报, 2015, 35(1): 0116001.

    Zhang C H, Zhang Z Z, Deng Y R, et al. First principle study on electronic structure and optical properties of β-FeSi2 with doping rare earth (Y、Ce)［J］. Acta Optica Sinica, 2015, 35(1): 0116001.

[9] 李倩倩, 郝秋艳, 李英, 等. 稀土元素(Ce,Pr)掺杂GaN的电子结构和光学性质的理论研究［J］. 物理学报, 2013, 62(1): 017103.

    Li Q Q, Hao Q Y, Li Y, et al. Theory study of rare earth (Ce, Pr) doped GaN in electronic structure and optical property［J］. Acta Physica Sinica, 2013, 62(1): 017103.

[10] 李泓霖, 张仲, 吕英波, 等. 第一性原理研究稀土掺杂ZnO结构的光电性质［J］. 物理学报, 2013, 62(4): 047101.

    Li H L, Zhang Z, Lü Y B, et al. First principles study on the electronic and optical properties of ZnO doped with rare earth［J］. Acta Physica Sinica, 2013, 62(4): 047101.

[11] 张春红, 张忠政, 闫万珺, 等. 稀土Er掺杂β-FeSi2光电特性研究［J］. 四川大学学报(自然科学版), 2016, 53(6): 1335-1339.

    Zhang C H, Zhang Z Z, Yan W J, et al. Study on photoelectric properties of β-FeSi2 doped with Er［J］. Journal of Sichuan University (Natural Science Edition), 2016, 53(6): 1335-1339.

[12] 丰云, 谢泉, 高冉, 等. K掺杂立方相Ca2Si电子结构及光学性能的研究［J］. 纳米科技, 2012, 9(1): 1-6.

    Feng Y, Xie Q, Gao R, et al. Study on the electronic structure and optical properties of K-doped cubic Ca2Si［J］. Nanoscience & Nanotechnology, 2012, 9(1): 1-6.

[13] 丰云, 谢泉, 高冉, 等. K掺杂正交相Ca2Si电子结构和光学性质的第一性原理计算［J］. 材料热处理学报, 2012, 33(9): 155-160.

    Feng Y, Xie Q, Gao R, et al. First-principles calculation of electronic structure and optical properties of K-doped orthorhombic Ca2Si［J］. Transactions of Materials and Heat Treatment, 2012, 33(9): 155-160.

[14] 冉耀宗, 高冉, 黄浦, 等. Sc掺杂正交相Ca2Si电子结构及光学性质的第一性原理［J］. 光谱实验室, 2012, 29(6): 3500-3507.

    Ran Y Z, Gao R, Huang P, et al. First-principles of electronic structure and optical properties for Sc-doped orthorhombic Ca2Si［J］. Chinese Journal of Spectroscopy Laboratory, 2012, 29(6): 3500-3507.

[15] 岑伟富, 杨吟野, 范梦慧, 等. P掺杂正交相Ca2Si电子结构及光学性质的第一性原理计算［J］. 光子学报, 2014, 43(8): 0816003.

    Cen W F, Yang Y Y, Fan M H, et al. Electronic structure and optical properties of orthorhombic P-doped Ca2Si calculated by the first-principles［J］. Acta Photonica Sinica, 2014, 43(8): 0816003.

[16] 段兴凯, 江跃珍, 胡孔刚, 等. Sn掺杂对Ca2Si基半导体材料热电性能的影响［J］. 功能材料, 2017, 48(5): 5122-5126.

    Duan X K, Jiang Y Z, Hu K G, et al. Effects of Sn-doping on thermoelectric properties of Ca2Si-based semiconductor［J］. Journal of Functional Materials, 2017, 48(5): 5122-5126.

[17] Takagi N, Sato Y, Matsuyama T, et al. Growth and structural properties of Mg2Si and Ca2Si bulk crystals［J］. Applied Surface Science, 2005, 244(1/2/3/4): 330-333.

[18] Segall M D, Lindan P J D, Probert M J, et al. First-principles simulation: ideas, illustrations and the CASTEP code［J］. Journal of Physics: Condensed Matter, 2002, 14(11): 2717-2744.

[19] Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism［J］. Physical Review B, 1990, 41(11): 7892-7895.

[20] Pack J D, Monkhorst H J. "Special points for Brillouin-zone integrations"——a reply［J］. Physical Review B, 1977, 16(4): 1748-1749.

[21] Imai Y, Watanabe A. Energetics of alkaline-earth mental silicides calculated using a first-principle pseudo potential method［J］. Intermentallics, 2002, 10(4): 333-341.

[22] 李鑫, 范梦慧, 杨云飞, 等. N-Co共掺锐钛矿相TiO2光学性质的第一性原理研究［J］. 激光与光电子学进展, 2017, 54(12): 121604.

    Li X, Fan M H, Yang Y F, et al. First-principles study on optical properties of N-Co co-doped anatase TiO2［J］. Laser & Optoelectronics Progress, 2017, 54(12): 121604.

[23] 崔红卫, 张富春, 邵婷婷. Sn掺杂ZnO电子结构与光学性质的第一性原理研究［J］. 光学学报, 2016, 36(7): 0716002.

    Cui H W, Zhang F C, Shao T T. First-principles study on electronic structure and optical properties of Sn-doped ZnO［J］. Acta Optica Sinica, 2016, 36(7): 0716002.