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采用基于密度泛函理论的第一性原理方法, 对具有缺陷型黄铜矿结构的半导体材料AⅡAl2C4Ⅵ(A=Zn, Cd, Hg; C =S, Se)的构型和电子结构进行研究, 并系统考察了各晶体的光学性质. 对于线性光学性质, 五种晶体在红外区和部分可见光区具有良好的透光性能, 其中HgAl2S4和HgAl2Se4晶体具有适中的双折射率. 在非线性光学性质方面, 该类晶体倍频效应较强, 理论预测得到的二阶静态倍频系数均较大(20 pm/V). 体系的倍频效应主要来源于价带顶附近以S/Se 价p轨道为主要成分的能带向含有较多Al/Hg 价p成分的空带之间的跃迁. 通过与已商业化的AgGaC2晶体光学性质的对比, 结果表明HgAl2S4和HgAl2Se4是一类性能优良的红外非线性光学晶体材料.
[1] Georgobiani A N, Radautsan S I, Tiginyanu I M 1985 Sov. Phys. Semicond. 19 121
[2] Radautsan S I, Tiginyanu I M 1993 Jpn. J. Appl. Phys. 32 5
[3] Joshia N V, Luengo J, Vera F 2007 Mater. Lett. 61 1926
[4] Levine B F, Bethea C G, Kasper H M, Thiel F A 1976 IEEE J. QE-10 367
[5] Zeng Y Z, Huang M C 2005 Acta Phys. Sin. 54 1750 (in Chinese) [曾永志, 黄美纯 2005 物理学报 54 1750]
[6] Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 5990 (in Chinese) [冯晶, 肖冰, 陈敬超 2007 物理学报 56 5990]
[7] Wan W J, Yao R H, Geng K W 2011 Acta Phys. Sin. 60 067103 (in Chinese) [万文坚, 姚若何, 耿魁伟 2011 物理学报 60 067103]
[8] Xu C M, Sun Y, Li F Y, Zhang L, Xue Y M, He Q, Liu H T 2007 Chin. Phys. 16 788
[9] Jiang X S, Lambrecht W R L 2004 Phys. Rev. B 69 035201
[10] Mishra S, Ganguli B 2011 J. Solid. State. Chem. 184 1614
[11] Verma U P, Singh P, Jensen P 2011 Phys. Status Solidi B 248 1682
[12] Jiang X S, Yan Y C, Yuan S M, Mi S, Niu Z G, Liang J Q 2010 Chin. Phys. B 19 107104
[13] Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15
[14] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[15] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16] Tributsch H Z 1977 Naturforsch A 32A 972
[17] Lin Z S, Wang Z Z, Chen C T, Li M X 2001 Acta Phys. Sin. 50 1145 (in Chinese) [林哲帅, 王志中, 陈创天, 李明宪 2001 物理学报 50 1145]
[18] Aversa C, Sipe J E 1995 Phys. Rev. B 52 14636
[19] Rashkeev S N, Lambrecht W R. L, Segall B 1998 Phys. Rev. B 57 3905.
[20] Ni B L, Zhou H G, Jian J Q, Li Y, Zhang Y F 2010 Acta Phys. Chim. Sin. 26 3052 (in Chinese) [倪碧莲, 周和根, 姜俊全, 李奕, 章永凡 2010 物理化学学报 26 3052]
[21] Huang Y Z, Wu L M, Wu X T, Li L H, Chen L, Zhang Y F 2010 J. Am. Chem. Soc. 132 12788
[22] Krauss G, Kraemer V, Eifler A, Riede V, Wenger S 1997 Crystal Research and Technology 32(2) 223
[23] Georgobiani A N, Radautsan S I, Tiginyanu M 1985 Sov. Phys. Semicond. 19 121
[24] Schwer H, Kraemer V, 1990 Zeitschrift für Kristallographie 190 103
[25] Schwer H, Kraemer V 1991 Zeitschrift für Kristallographie 194 121
[26] Hahn H, Frank G, Klingler W, Stoerger A D, Stoerger G 1955 Zeitschrift fuer Anorganische und Allgemeine Chemie 279 241
[27] Hyun S C, Kim C D, Choe S H, Jin M S, Lee C I, Goh J M, Oh S K, Song H J, Kim W T 2000 Journal of the Korean Physical Society 37 295
[28] Krauä G, Krämer V, Eifler A, Reide V, Wenger S 1997 Cryst. Res. Technol. 32 223
[29] Levine B F, Bethea C G, Kasper H M 1974 IEEE J. Quantum Electron. QE-10 904
[30] Rashkeev S N, Lambrecht W R L 2001 Phys. Rev. B 63 165
[31] Basikov V V, Pivovarov O N, Skokov Y V, Skrebneva O V, Trotsenko N K 1975 Kvantovaya Elektron 2 618
[32] Byer R L, Choy M M, Herbst R L, Cgemla D S, Feigelson R S 1974 Appl. Phys. Lett. 24 65
[33] Dmitriev V G, Gurzadyan G G, Nikogosyan D 1991 Handbook of Nonlinear Optical Crystals (Berlin : Springer-Verlag) p132
[34] David R L 2002 Handbook of Chemistry and Physics (Vol.12) (Boca Raton: CRC Press LLC) p169
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[1] Georgobiani A N, Radautsan S I, Tiginyanu I M 1985 Sov. Phys. Semicond. 19 121
[2] Radautsan S I, Tiginyanu I M 1993 Jpn. J. Appl. Phys. 32 5
[3] Joshia N V, Luengo J, Vera F 2007 Mater. Lett. 61 1926
[4] Levine B F, Bethea C G, Kasper H M, Thiel F A 1976 IEEE J. QE-10 367
[5] Zeng Y Z, Huang M C 2005 Acta Phys. Sin. 54 1750 (in Chinese) [曾永志, 黄美纯 2005 物理学报 54 1750]
[6] Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 5990 (in Chinese) [冯晶, 肖冰, 陈敬超 2007 物理学报 56 5990]
[7] Wan W J, Yao R H, Geng K W 2011 Acta Phys. Sin. 60 067103 (in Chinese) [万文坚, 姚若何, 耿魁伟 2011 物理学报 60 067103]
[8] Xu C M, Sun Y, Li F Y, Zhang L, Xue Y M, He Q, Liu H T 2007 Chin. Phys. 16 788
[9] Jiang X S, Lambrecht W R L 2004 Phys. Rev. B 69 035201
[10] Mishra S, Ganguli B 2011 J. Solid. State. Chem. 184 1614
[11] Verma U P, Singh P, Jensen P 2011 Phys. Status Solidi B 248 1682
[12] Jiang X S, Yan Y C, Yuan S M, Mi S, Niu Z G, Liang J Q 2010 Chin. Phys. B 19 107104
[13] Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15
[14] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[15] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16] Tributsch H Z 1977 Naturforsch A 32A 972
[17] Lin Z S, Wang Z Z, Chen C T, Li M X 2001 Acta Phys. Sin. 50 1145 (in Chinese) [林哲帅, 王志中, 陈创天, 李明宪 2001 物理学报 50 1145]
[18] Aversa C, Sipe J E 1995 Phys. Rev. B 52 14636
[19] Rashkeev S N, Lambrecht W R. L, Segall B 1998 Phys. Rev. B 57 3905.
[20] Ni B L, Zhou H G, Jian J Q, Li Y, Zhang Y F 2010 Acta Phys. Chim. Sin. 26 3052 (in Chinese) [倪碧莲, 周和根, 姜俊全, 李奕, 章永凡 2010 物理化学学报 26 3052]
[21] Huang Y Z, Wu L M, Wu X T, Li L H, Chen L, Zhang Y F 2010 J. Am. Chem. Soc. 132 12788
[22] Krauss G, Kraemer V, Eifler A, Riede V, Wenger S 1997 Crystal Research and Technology 32(2) 223
[23] Georgobiani A N, Radautsan S I, Tiginyanu M 1985 Sov. Phys. Semicond. 19 121
[24] Schwer H, Kraemer V, 1990 Zeitschrift für Kristallographie 190 103
[25] Schwer H, Kraemer V 1991 Zeitschrift für Kristallographie 194 121
[26] Hahn H, Frank G, Klingler W, Stoerger A D, Stoerger G 1955 Zeitschrift fuer Anorganische und Allgemeine Chemie 279 241
[27] Hyun S C, Kim C D, Choe S H, Jin M S, Lee C I, Goh J M, Oh S K, Song H J, Kim W T 2000 Journal of the Korean Physical Society 37 295
[28] Krauä G, Krämer V, Eifler A, Reide V, Wenger S 1997 Cryst. Res. Technol. 32 223
[29] Levine B F, Bethea C G, Kasper H M 1974 IEEE J. Quantum Electron. QE-10 904
[30] Rashkeev S N, Lambrecht W R L 2001 Phys. Rev. B 63 165
[31] Basikov V V, Pivovarov O N, Skokov Y V, Skrebneva O V, Trotsenko N K 1975 Kvantovaya Elektron 2 618
[32] Byer R L, Choy M M, Herbst R L, Cgemla D S, Feigelson R S 1974 Appl. Phys. Lett. 24 65
[33] Dmitriev V G, Gurzadyan G G, Nikogosyan D 1991 Handbook of Nonlinear Optical Crystals (Berlin : Springer-Verlag) p132
[34] David R L 2002 Handbook of Chemistry and Physics (Vol.12) (Boca Raton: CRC Press LLC) p169
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