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First-principles calculations of optical and mechanical properties of LiBX2 (B= Ga,In; X= S,Se,Te) are performed using plane-wave pseudopotential method. According to the order of band gaps, the order of laser induced damage thresholds is LiGaS2 > LiInS2 > LiGaSe2 > LiInSe2 > LiGaTe2 > LiInTe2. The elastic constants of these crystals can all meet the mechanical stability conditions at normal pressure, and the plasticitics and ductilities of indium compounds are better than those of gallium compounds. Theoretical values of average static electronic dielectric constant ε1(0), average ordinary refraction index n0 and birefringence index Δn of these crystals are in good agreement with the experimental data. LiGaS2, LiInS2, LiGaSe2, LiInSe2 and LiGaTe2 compounds have the large birefringences and their absorption and reflectivity spectra are transmissible through mid- and far-IR region, so the five crystals are likely to be promising materials for nonlinear optical applications in the mid- and far-IR region.
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Keywords:
- elastic constant /
- dielectric constant /
- birefringence index /
- orthorhombic structure
[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 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 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 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 59 2004]
[29] Pugh S F 1954 Philos.Mag. 45 823
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