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运用第一性原理平面波赝势和广义梯度近似方法, 对闪锌矿结构(ZB)和氯化钠结构(RS) ZnS的状态方程及其在高压下的相变进行计算研究, 分析相变点附近的电子态密度、能带结构和光学性质的变化机理. 结果表明: 通过状态方程得到ZB相到RS相的相变压强值为18.1 GPa, 而利用焓相等原理得到的相变压强值为18.0 GPa; 在结构相变过程中, sp3轨道杂化现象并未消失, RS相ZnS的金属性明显增强; 与ZB相ZnS相比, RS相ZnS的介电常数主峰明显增强, 并向低能方向出现了明显偏移, 使得介电峰向低能方向拓展, 在低能区电子跃迁大大增强.Equation of state and phase transformation under high pressure of ZnS in zinc blende (ZB) and rock salt (RS) structures have been calculated by means of plane wave pseudo-potential method (PWP) with generalized gradient approximation (GGA). The electronic density of states, band structure and optical properties of change mechanism have been discussed near the point of phase transformation. The results reveal that the transition pressure of ZnS from ZB to RS phase is 18.1 GPa by the equation of state, but it is 18.0 GPa obtained with the enthalpy equal principle. The sp3 hybrid orbital has not been eliminated and the metalic behavior of RS ZnS is enhanced significantly in the structural phase transition process. By comparing RS phase with ZB one, the main peak of the dielectric constant in RS ZnS becomes higher and shifts to the lower energy direction apparently, and other dielectric peaks are also extended to lower energy direction, at the same time the electronic transitions are enhanced in the low energy region.
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Keywords:
- ZnS /
- phase transition /
- electronic structures /
- optical properties
[1] Mujica A, Rubio A, Muñoz A, Needs R J 2003 Rev. Mod. Phys. 75 473
[2] Kirin D, Lukačević 2007 Phys. Rev. B 75 172103
[3] Samara G A, Drickajrner H G 1961 J. Phys. Chem. Solids 23 457
[4] Driekajmer H G 1970 Rev. Sci. Instrum. 41 1667
[5] Pan Y, Qu S, Dong S, Cui Q, Zhang W, Liu X, Liu J, Liu B, Gao C, Zou G 2002 J. Phys. Condens. Matt. 14 10487
[6] Jaffe J E, Randey R, Seel M J 1993 Phys. Rev. B 47 629
[7] Gangadharan R, Jayalakshmi V, Kalaiselvi J, Mohan S, Murugan R, Palanivel B 2003 Journal of Alloys and Compounds 359 22
[8] Miao M S, Lambrecht W R L 2005 Phys. Rev. Lett. 94 225501
[9] Troullier N, Martins J L 1991 Phys. Rev. 43 1993
[10] Hu Y J, Cui L, Zhao J, Teng Y Y, Zeng X H, Tan M Q 2007 Acta Phys. Sin. 56 4079 (in Chinese) [胡永金, 崔磊, 赵江, 滕玉永, 曾祥华, 谭明秋 2007 物理学报 56 4079]
[11] Li J H, Zeng X H, Ji Z H, HuY P, Chen B, Fan Y P 2011 Acta Phys. Sin. 60 057101 (in Chinese) [李建华, 曾祥华, 季正华, 胡益培, 陈宝, 范玉佩 2011 物理学报 60 057101]
[12] Perdew J P, Levy M 1983 Phys. Rev. Lett. 51 1884
[13] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[14] Jaffe J E, Hess A C 1993 Phys. Rev. B 48 7903
[15] Ves S, Schwarz U, Christensen N E, Syassen K, Cardona M 1990 Phys. Rev. B 42 9113
[16] Nazzal A, Qteish A 1996 Phys. Rev. B 53 826
[17] Oleg Z, Angel R, Blasé X, Marvin L C, Steven G L 1994 Phys. Rev. B 50 10780
[18] Pickett W E 1989 Comput. Phys. Rep. 9 115
[19] Ding S F, Fan G H, Li S T, Xiao B 2007 Acta Phys. Sin. 56 4062 (in Chinese) [丁少峰, 范广涵, 李述体, 肖冰 2007 物理学报 56 4062]
[20] Shen Y B, Zhou X, Xu M, Ding Y C, Duan M Y, Linghu R F, Zhu W J 2007 Acta Phys. Sin. 56 3440 (in Chinese) [沈益斌,周勋, 徐明, 丁迎春, 段满益, 令狐荣锋, 祝文军 2007 物理学报 56 3440]
[21] Chen K, Fan G H, Zhang Y 2008 Acta Phys. Sin. 57 1054 (in Chinese) [陈琨, 范广涵, 章勇 2008 物理学报 57 1054]
[22] Huang K, Han R Y 1988 Solid-State Physics (Beijing: Hep. Press) p438 [黄昆 1988 固体物理学 (北京: 高等教育出版社) 第438页]
[23] Shen X C 1992 The Spectrum and Optical Property of Semiconductor (Beijing:Science Press) p76 [沈学础 1992 半导体光谱和光学性质 (北京: 科学出版社) 第76页]
[24] 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]
[25] Guo J Y, Zhong G, He K H, Chen J Z 2008 Acta Phys. Sin. 57 3740 (in Chinese) [郭建云, 郑广, 何开华, 陈敬中 2008 物理学报 57 3740]
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[1] Mujica A, Rubio A, Muñoz A, Needs R J 2003 Rev. Mod. Phys. 75 473
[2] Kirin D, Lukačević 2007 Phys. Rev. B 75 172103
[3] Samara G A, Drickajrner H G 1961 J. Phys. Chem. Solids 23 457
[4] Driekajmer H G 1970 Rev. Sci. Instrum. 41 1667
[5] Pan Y, Qu S, Dong S, Cui Q, Zhang W, Liu X, Liu J, Liu B, Gao C, Zou G 2002 J. Phys. Condens. Matt. 14 10487
[6] Jaffe J E, Randey R, Seel M J 1993 Phys. Rev. B 47 629
[7] Gangadharan R, Jayalakshmi V, Kalaiselvi J, Mohan S, Murugan R, Palanivel B 2003 Journal of Alloys and Compounds 359 22
[8] Miao M S, Lambrecht W R L 2005 Phys. Rev. Lett. 94 225501
[9] Troullier N, Martins J L 1991 Phys. Rev. 43 1993
[10] Hu Y J, Cui L, Zhao J, Teng Y Y, Zeng X H, Tan M Q 2007 Acta Phys. Sin. 56 4079 (in Chinese) [胡永金, 崔磊, 赵江, 滕玉永, 曾祥华, 谭明秋 2007 物理学报 56 4079]
[11] Li J H, Zeng X H, Ji Z H, HuY P, Chen B, Fan Y P 2011 Acta Phys. Sin. 60 057101 (in Chinese) [李建华, 曾祥华, 季正华, 胡益培, 陈宝, 范玉佩 2011 物理学报 60 057101]
[12] Perdew J P, Levy M 1983 Phys. Rev. Lett. 51 1884
[13] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[14] Jaffe J E, Hess A C 1993 Phys. Rev. B 48 7903
[15] Ves S, Schwarz U, Christensen N E, Syassen K, Cardona M 1990 Phys. Rev. B 42 9113
[16] Nazzal A, Qteish A 1996 Phys. Rev. B 53 826
[17] Oleg Z, Angel R, Blasé X, Marvin L C, Steven G L 1994 Phys. Rev. B 50 10780
[18] Pickett W E 1989 Comput. Phys. Rep. 9 115
[19] Ding S F, Fan G H, Li S T, Xiao B 2007 Acta Phys. Sin. 56 4062 (in Chinese) [丁少峰, 范广涵, 李述体, 肖冰 2007 物理学报 56 4062]
[20] Shen Y B, Zhou X, Xu M, Ding Y C, Duan M Y, Linghu R F, Zhu W J 2007 Acta Phys. Sin. 56 3440 (in Chinese) [沈益斌,周勋, 徐明, 丁迎春, 段满益, 令狐荣锋, 祝文军 2007 物理学报 56 3440]
[21] Chen K, Fan G H, Zhang Y 2008 Acta Phys. Sin. 57 1054 (in Chinese) [陈琨, 范广涵, 章勇 2008 物理学报 57 1054]
[22] Huang K, Han R Y 1988 Solid-State Physics (Beijing: Hep. Press) p438 [黄昆 1988 固体物理学 (北京: 高等教育出版社) 第438页]
[23] Shen X C 1992 The Spectrum and Optical Property of Semiconductor (Beijing:Science Press) p76 [沈学础 1992 半导体光谱和光学性质 (北京: 科学出版社) 第76页]
[24] 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]
[25] Guo J Y, Zhong G, He K H, Chen J Z 2008 Acta Phys. Sin. 57 3740 (in Chinese) [郭建云, 郑广, 何开华, 陈敬中 2008 物理学报 57 3740]
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