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采用基于第一性原理的赝势平面波方法系统地计算了LiBX2 (B= Ga, In; X= S,Se,Te) 晶体的光学性质与力学性质. 由禁带宽度推断出晶体抗激光损伤阈值的大小顺序为LiGaS2 > LiInS2 > LiGaSe2 > LiInSe2 > LiGaTe2 > LiInTe2. 六种晶体在常压下均满足机械力学稳定性要求, 且铟化合物可塑性及延展性强于镓化合物. 这些晶体的静态电介电常数 ε1(0)、静态折射率n(0)和双折射率Δn 理论计算值与实验值相符. LiGaS2, LiInS2, LiGaSe2, LiInSe2和LiGaTe2五种化合物双折射率较高, 并且它们的吸收谱与反射谱在中远红外区是透过的, 因此可推断出这五种化合物可以成为优异的中远红外非线性光学材料.
[1] Isaenko L, Vasilyeva I, Merkulov A, Yelisseyev A, Lobanov S 2005 J. Cryst. Growth 275 217
[2] Isaenko L, Yelisseyev A, Lobanov S, Krinitsin P, Petrov V, Zondy J J 2006 J. Non-Cryst. Solids 352 2439
[3] Isaenko L, Vasilyeva I 2008 J. Cryst. Growth 310 1954
[4] Kuriyama K, Nozaki T 1981 J. Appl. Phys. 52 6441
[5] Kamijoh T, Nozaki T, Kuriyama K 1982 J. Appl. Phys. 53 761
[6] Kamijoh T, Kuriyama K 1981 J. Cryst. Growth 51 6
[7] Boyd G D, Kasper H M, Mcfee J H 1973 J. Appl. Phys. 44 2809
[8] Dong C M, Wang S P, Tao X T 2006 J. Synth. Cryst. 35 785 (in Chinese) [董春明, 王善朋, 陶绪堂 2006 人工晶体学报 35 785]
[9] Ma T H, Yang C H, Xie Y, Sun L, Lv W Q, Wang R, Zhu C Q, Wang M 2009 Comp. Mater. Sci. 47 99
[10] Ma T H, Yang C H, Xie Y, Sun L, Lv W Q, Wang R, Ren Y L 2010 Physica B 405 363
[11] Li L H, Li J Q, Wu L M 2008 J. Solid. State. Chem. 181 2462
[12] Li Y L, Fan W L, Sun H G, Cheng X F, Li P, Zhao X 2009 J. Appl. Phys. 106 033704
[13] Kosobutsky A V, Basalaev Yu M, Poplavnoi A S 2009 Phys. Status Solidi B 246 364
[14] Beister H J, Ves S, Honle W, Syassen K 1991 Phys. Rev. B 43 9635
[15] Ma T H, Yang C H, Zhu C Q, Sun L, Ren Y L 2010 J. Chin. Ceramic Soc. 38 1996 (in Chinese) [马天慧, 杨春晖, 朱崇强, 孙亮, 任玉兰 2010 硅酸盐学报 38 1996]
[16] Su X, Liu T, Zhang G, Chen X G, Qin J G, Chen C T 2006 Chinese J. Inorg. Chem. 22 1163 (in Chinese) [苏旭, 刘涛, 张刚, 陈兴国, 秦金贵, 陈创天 2006 无机化学学报 22 1163]
[17] Bai L, Lin Z S, Wang Z Z, Chen C T 2008 J. Appl. Phys. 103 083111
[18] Isaenko L, Yelisseyev A, Lobanov S, Titov A, Petrov V, Zondy J J, Krinitsin P, Merkulov A, Vedenyapin V, Smirnova J 2003 Cryst. Res. Technol. 38 379
[19] Isaenko L, Yelisseyev A, Lobanov S, Petrov V, Rotermund F, Zondy J J, Knippels G H M 2001 Mat. Sci. Semicon. Proc. 4 665
[20] Petrov V, Isaenko L, Yelisseyev A, Krinitsin P, Vedenyapin V, Merkulov A, Zondy J J 2006 J. Non-Cryst. Solids 352 2434
[21] Kühn G, Schumann B, Oppermann D, Neumann H, Sobotta H 1985 Anorg. Allg. Chem. 531 61
[22] Isaenko L, Krinitsin P, Vedenyapin V, Yelisseyev A, Merkulov A, Zondy J J, Petrov V 2005 Cryst. Growth Des. 5 1325
[23] Yu X, Luo X G, Chen G F, Shen J, Li Y X 2007 Acta Phys. Sin. 56 5366 (in Chinese) [宇霄, 罗晓光, 陈贵锋, 沈俊, 李养贤 2007 物理学报 56 5366]
[24] Maxisch T, Ceder G 2006 Phys. Rev. B 73 174112
[25] Haines J, Léger J M, Bocquillon G 2001 Annu. Rev. Mater.Res. 31 1
[26] Fan C Z, Zeng S Y, Li L X, Zhan Z J, Liu R P, Wang W K, Zhang P, Yao Y G 2006 Phys. Rev. B 74 125118
[27] Mattesini M, Ahuja R, Johansson B 2003 Phys. Rev. B 68 184108
[28] Li D H, Zhu X L, Su W J, Cheng X L 2010 Acta Phys. Sin. 59 2004 (in Chinese) [李德华, 朱晓玲, 苏文晋, 程新路 2010 物理学报 59 2004]
[29] Pugh S F 1954 Philos.Mag. 45 823
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[1] Isaenko L, Vasilyeva I, Merkulov A, Yelisseyev A, Lobanov S 2005 J. Cryst. Growth 275 217
[2] Isaenko L, Yelisseyev A, Lobanov S, Krinitsin P, Petrov V, Zondy J J 2006 J. Non-Cryst. Solids 352 2439
[3] Isaenko L, Vasilyeva I 2008 J. Cryst. Growth 310 1954
[4] Kuriyama K, Nozaki T 1981 J. Appl. Phys. 52 6441
[5] Kamijoh T, Nozaki T, Kuriyama K 1982 J. Appl. Phys. 53 761
[6] Kamijoh T, Kuriyama K 1981 J. Cryst. Growth 51 6
[7] Boyd G D, Kasper H M, Mcfee J H 1973 J. Appl. Phys. 44 2809
[8] Dong C M, Wang S P, Tao X T 2006 J. Synth. Cryst. 35 785 (in Chinese) [董春明, 王善朋, 陶绪堂 2006 人工晶体学报 35 785]
[9] Ma T H, Yang C H, Xie Y, Sun L, Lv W Q, Wang R, Zhu C Q, Wang M 2009 Comp. Mater. Sci. 47 99
[10] Ma T H, Yang C H, Xie Y, Sun L, Lv W Q, Wang R, Ren Y L 2010 Physica B 405 363
[11] Li L H, Li J Q, Wu L M 2008 J. Solid. State. Chem. 181 2462
[12] Li Y L, Fan W L, Sun H G, Cheng X F, Li P, Zhao X 2009 J. Appl. Phys. 106 033704
[13] Kosobutsky A V, Basalaev Yu M, Poplavnoi A S 2009 Phys. Status Solidi B 246 364
[14] Beister H J, Ves S, Honle W, Syassen K 1991 Phys. Rev. B 43 9635
[15] Ma T H, Yang C H, Zhu C Q, Sun L, Ren Y L 2010 J. Chin. Ceramic Soc. 38 1996 (in Chinese) [马天慧, 杨春晖, 朱崇强, 孙亮, 任玉兰 2010 硅酸盐学报 38 1996]
[16] Su X, Liu T, Zhang G, Chen X G, Qin J G, Chen C T 2006 Chinese J. Inorg. Chem. 22 1163 (in Chinese) [苏旭, 刘涛, 张刚, 陈兴国, 秦金贵, 陈创天 2006 无机化学学报 22 1163]
[17] Bai L, Lin Z S, Wang Z Z, Chen C T 2008 J. Appl. Phys. 103 083111
[18] Isaenko L, Yelisseyev A, Lobanov S, Titov A, Petrov V, Zondy J J, Krinitsin P, Merkulov A, Vedenyapin V, Smirnova J 2003 Cryst. Res. Technol. 38 379
[19] Isaenko L, Yelisseyev A, Lobanov S, Petrov V, Rotermund F, Zondy J J, Knippels G H M 2001 Mat. Sci. Semicon. Proc. 4 665
[20] Petrov V, Isaenko L, Yelisseyev A, Krinitsin P, Vedenyapin V, Merkulov A, Zondy J J 2006 J. Non-Cryst. Solids 352 2434
[21] Kühn G, Schumann B, Oppermann D, Neumann H, Sobotta H 1985 Anorg. Allg. Chem. 531 61
[22] Isaenko L, Krinitsin P, Vedenyapin V, Yelisseyev A, Merkulov A, Zondy J J, Petrov V 2005 Cryst. Growth Des. 5 1325
[23] Yu X, Luo X G, Chen G F, Shen J, Li Y X 2007 Acta Phys. Sin. 56 5366 (in Chinese) [宇霄, 罗晓光, 陈贵锋, 沈俊, 李养贤 2007 物理学报 56 5366]
[24] Maxisch T, Ceder G 2006 Phys. Rev. B 73 174112
[25] Haines J, Léger J M, Bocquillon G 2001 Annu. Rev. Mater.Res. 31 1
[26] Fan C Z, Zeng S Y, Li L X, Zhan Z J, Liu R P, Wang W K, Zhang P, Yao Y G 2006 Phys. Rev. B 74 125118
[27] Mattesini M, Ahuja R, Johansson B 2003 Phys. Rev. B 68 184108
[28] Li D H, Zhu X L, Su W J, Cheng X L 2010 Acta Phys. Sin. 59 2004 (in Chinese) [李德华, 朱晓玲, 苏文晋, 程新路 2010 物理学报 59 2004]
[29] Pugh S F 1954 Philos.Mag. 45 823
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