LiBX2 (B=Ga, In; X= S, Se, Te)光学性质与力学性质的第一性原理计算

马天慧; 庄志萍; 任玉兰

doi:10.7498/aps.61.197101

摘要

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.

关键词:

Abstract

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.

Keywords:

作者及机构信息

1.
牡丹江师范学院化学化工学院, 牡丹江 157012

基金项目: 国家自然科学基金(批准号:50902027)、黑龙江省教育厅青年学术骨干项目(批准号: 1252G061)和牡丹江师范学院青年学术骨干基金(批准号:G201002) 资助的课题.

Authors and contacts

1.
College of Chemistry and Chemical Engineering, Mudanjiang Normal University, Mudanjiang 157012, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 50902027), the Research Project of Education Department of Heilongjiang Province (Grant No. 1252G061), and the Scientific Research Foundation of Mudanjiang Normal University (Grant No. G201002).

参考文献

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[2]	Isaenko L, Yelisseyev A, Lobanov S, Krinitsin P, Petrov V, Zondy J J 2006 J. Non-Cryst. Solids 352 2439
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[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
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[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
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[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

施引文献

[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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