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采用第一性原理研究了CdS的六方纤锌矿(WZ), 立方闪锌矿(ZB) 和岩盐矿(RS)相在高压条件下的相稳定性、 相变点、电子结构以及弹性性能.WZ相与RS 相可以在相应的压强范围内稳定存在, 而ZB相不能稳定存在.压强大于2.18 GPa时, WZ相向RS相发生金属化相变.WZ相中S原子电负性大于Cd, 且电负性差值小于1.7, CdS的WZ相为共价晶体.高压作用下, S原子半径被强烈压缩, 有效核电荷增加, 对层外电子吸引能力提高, 电负性急剧增大, 导致S与Cd的电负性差值大于1.7, CdS的RS相以离子晶体存在. WZ相的C44随压强增加呈下降趋势, 导致WZ相力学不稳定, 并向RS相转变.当压强大于2.18 GPa时, RS相C11, C12随压强增加而增大, 并且C44保持稳定, 说明RS相具有良好的高压稳定性与力学性能.
[1] Enífquez J P, Mathew X 2003 Sol. Energy Mater. Sol. Cell 76 313
[2] Li C X, Dang S H 2012 Acta Phys. Sin. 61 017202 (in Chinese) [李春霞, 党随虎 2012 物理学报 61 017202]
[3] Sahay P P, Nath R K, Tewari S 2007 Cryst. Res. Technol. 42 275
[4] Fernee M, Watt A, Warner J, Cooper S, Heckenberg N, Rubinsztein-Dunlop H 2003 Nanotechnology 14 991
[5] Greenwood N N, Earnshaw A 1997 Chemistry of the Elements (2nd Ed.) (Oxford:Butterworth-Heinemann)
[6] Zakharov O, Rubio A, Blasé X, Cohen M L, Louie S G 1994 Phys. Rev. B 50 10780
[7] Xu Y N, Ching W Y 1993 Phys. Rev. B 48 4335
[8] Weber M J 1986 Handbook of Laser Science and Technology (Vol. III) (Cleveland:CRC Press)
[9] Ley L, Pollak R A, Mcfeely F R, Kowalczyk S P, Shirley D A 1974 Phys. Rev. B 9 600
[10] Wei S, Zhang S B 2000 Phys. Rev. B 62 6944
[11] Li C X 2007 J. At. Mol. Phys. 4 1060 (in Chinese) [李春霞 2007 原子与分子物理学报 4 1060]
[12] Ni L H, Liu Y, Song C L, Xu G, Han G R 2008 Rare Metal Materials and Engineering 37 623 (in Chinese) [倪利红, 刘涌, 宋晨路, 徐刚, 韩高荣 2008 稀有金属材料与工程 37 623]
[13] Tan J J, Li Y, Ji G F 2011 Acat Phys. Polonica A 120 501
[14] Osugi J, Shimizu K, Nakamura T, Onodera A 1966 Rev. Phys. Chem. Jpn. 36 65
[15] Edwards A L, Slykhouse T E, Drickamer H G 1959 J. Phys. Chem. Solids 11 140
[16] Edwards A L, Drickamer H G 1961 Phys. Rev. 122 1149
[17] Benkhettou N, Rached D, Soudini B, Driz M 2004 Phys. Status Solidi B 241 101
[18] Corll J A 1964 J. Appl. Phys. 35 3032
[19] Payne M C, Teter M P, Allen D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[20] Milman V, Winkler B, White J A, Packard C J, Payne M C, Akhmatskaya E V, Nobes R H 2000 Int. J. Quantum Chem. 77 895
[21] Hamann D R, Schluter M, Chiang C 1979 Phys. Rev. Lett. 43 1494
[22] Bachelet G B, Hamann D R, Schluter M 1982 Phys. Rev. B 26 4199
[23] Vanderbilt D 1990 Phys. Rev. B 41 7892
[24] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[25] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[26] Hammer B, Hansen L B, Norskov J K 1999 Phys. Rev. B 59 7413
[27] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[28] Wu Z, Cohen R E 2006 Phys. Rev. B 73 235116
[29] Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Phys. Rev. Lett. 100 136406
[30] Fast L, Wills J M, Johansson B, Eriksson O 1995 Phys. Rev. B 51 17431
[31] Sin'ko G V, Smirnow N A 2002 J. Phys. Condens. Matter 14 6989
[32] Suzuki T, Yagi T, Akimoto S, Kawamura T, Toyoda S, Endo S 1983 J. Appl. Phys. 54 748
[33] Madelung E O, Schölz M, Weiss H, Landolt-Börnsten 1982 Numerical Data and Tunctional Relationship in Science and Technology (Vol. 17) (Berlin:Springer)
[34] Yeh C Y, Lu Z W, Froyen S, Zunger A 1992 Phys. Rev. B 46 10086
[35] Wright K, Gale J D 2004 Phys. Rev. B 70 035211
[36] Bolef D I, Melamed N T, Menes M 1960 J. Phys. Chem. Solids 17 143
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[1] Enífquez J P, Mathew X 2003 Sol. Energy Mater. Sol. Cell 76 313
[2] Li C X, Dang S H 2012 Acta Phys. Sin. 61 017202 (in Chinese) [李春霞, 党随虎 2012 物理学报 61 017202]
[3] Sahay P P, Nath R K, Tewari S 2007 Cryst. Res. Technol. 42 275
[4] Fernee M, Watt A, Warner J, Cooper S, Heckenberg N, Rubinsztein-Dunlop H 2003 Nanotechnology 14 991
[5] Greenwood N N, Earnshaw A 1997 Chemistry of the Elements (2nd Ed.) (Oxford:Butterworth-Heinemann)
[6] Zakharov O, Rubio A, Blasé X, Cohen M L, Louie S G 1994 Phys. Rev. B 50 10780
[7] Xu Y N, Ching W Y 1993 Phys. Rev. B 48 4335
[8] Weber M J 1986 Handbook of Laser Science and Technology (Vol. III) (Cleveland:CRC Press)
[9] Ley L, Pollak R A, Mcfeely F R, Kowalczyk S P, Shirley D A 1974 Phys. Rev. B 9 600
[10] Wei S, Zhang S B 2000 Phys. Rev. B 62 6944
[11] Li C X 2007 J. At. Mol. Phys. 4 1060 (in Chinese) [李春霞 2007 原子与分子物理学报 4 1060]
[12] Ni L H, Liu Y, Song C L, Xu G, Han G R 2008 Rare Metal Materials and Engineering 37 623 (in Chinese) [倪利红, 刘涌, 宋晨路, 徐刚, 韩高荣 2008 稀有金属材料与工程 37 623]
[13] Tan J J, Li Y, Ji G F 2011 Acat Phys. Polonica A 120 501
[14] Osugi J, Shimizu K, Nakamura T, Onodera A 1966 Rev. Phys. Chem. Jpn. 36 65
[15] Edwards A L, Slykhouse T E, Drickamer H G 1959 J. Phys. Chem. Solids 11 140
[16] Edwards A L, Drickamer H G 1961 Phys. Rev. 122 1149
[17] Benkhettou N, Rached D, Soudini B, Driz M 2004 Phys. Status Solidi B 241 101
[18] Corll J A 1964 J. Appl. Phys. 35 3032
[19] Payne M C, Teter M P, Allen D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[20] Milman V, Winkler B, White J A, Packard C J, Payne M C, Akhmatskaya E V, Nobes R H 2000 Int. J. Quantum Chem. 77 895
[21] Hamann D R, Schluter M, Chiang C 1979 Phys. Rev. Lett. 43 1494
[22] Bachelet G B, Hamann D R, Schluter M 1982 Phys. Rev. B 26 4199
[23] Vanderbilt D 1990 Phys. Rev. B 41 7892
[24] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[25] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[26] Hammer B, Hansen L B, Norskov J K 1999 Phys. Rev. B 59 7413
[27] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[28] Wu Z, Cohen R E 2006 Phys. Rev. B 73 235116
[29] Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Phys. Rev. Lett. 100 136406
[30] Fast L, Wills J M, Johansson B, Eriksson O 1995 Phys. Rev. B 51 17431
[31] Sin'ko G V, Smirnow N A 2002 J. Phys. Condens. Matter 14 6989
[32] Suzuki T, Yagi T, Akimoto S, Kawamura T, Toyoda S, Endo S 1983 J. Appl. Phys. 54 748
[33] Madelung E O, Schölz M, Weiss H, Landolt-Börnsten 1982 Numerical Data and Tunctional Relationship in Science and Technology (Vol. 17) (Berlin:Springer)
[34] Yeh C Y, Lu Z W, Froyen S, Zunger A 1992 Phys. Rev. B 46 10086
[35] Wright K, Gale J D 2004 Phys. Rev. B 70 035211
[36] Bolef D I, Melamed N T, Menes M 1960 J. Phys. Chem. Solids 17 143
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