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采用基于密度泛函理论(density functional theory)基础上的第一性原理赝势平面波方法, 计算研究了MgS晶体B2构型在不同压强下的几何结构、弹性性质、电子结构和光学性质. 计算结果表明, 在高压作用下, 该结构的导带能级有向高能级移动的趋势, 而价带能级有向低能级移动的趋势. 同时, 对照态密度分布图及高压下能级的移动情况, 分析了MgS B2构型在高压作用下的光学性质, 发现高压作用下, 吸收光谱发生了明显的蓝移.
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关键词:
- MgS /
- 第一性原理赝势平面波方法 /
- 电子结构 /
- 高压
The structural, elastic, electronic and optical properties of MgS B2 crystal under high pressure are studied by accurate first-principles plane wave pseudo-potential method which is based on the density functional theory. Our results show that the conduction band of the structure has a shift tendency toward higher energy, and the valence band has a shift tendency toward lower energy under high pressure. We analyze the optical properties associated with the partial density of states and the shift of energy level under high pressure. At the same time, the absorption spectrum of the MgS B2 crystal has an evident blue shift.-
Keywords:
- MgS /
- first principles pseudopotential method /
- electronic structure /
- transition pressure
[1] Kalpana G, Palanivel B, Thomas R M, Rajagopalan M 1996 Physica B 222 223
[2] Lichanot A, Dargelos A, Larrie C, Orlando R 1994 Solid State Commun. 90 189
[3] Rached D, Benkhettou N, Soudini B, Abbar B, Sekkal N, Driz M 2003 Phys. Stat. Sol.(b) 240 565
[4] Sun-Ghil Lee, Chang k J 1995 Phys. Rev. B 52 1918
[5] Drief F, Tadjer A, Mesri D, Aourag H 2004 Catalysis Today 89 343
[6] Wyckoff R W G 1963 Crystal Structure (New York: Wiley)
[7] Wolverson D, Bird D M, Bradford C, Prior K A, Cavenett B C 2001 Phys. Rev. B 64 113203
[8] Bradford C, O' Donnell C B, Urbaszek B, Morhain C, Balocchi A, Prior K A, Caven B C 2001 Phys. Rev. B 64 195309
[9] Rabah A M, Abbarb B, Al-Douri Y, Bouhafs B, Sahraoui B 2003 Material Science and Engineering B 100 163
[10] Okuyama H, Nakano K, Miyajima T, Akimoto K 1991 J. Appl. Phys. 30 L1620
[11] Shirley E, Andrew C, Randall L, George H W 1996 J. Phys: Condens. Matter 8 8251
[12] Prafulla J, Umesh K S, Sankar P S 1998 J. Phys. Chem. solids 59 599
[13] Pandey R, Sutjianto A 1994 Solid State Commun. 91 269
[14] Froyen S, Wei S H, Zunger A 1988 Phys. Rev. B 38 10124
[15] Mittendorf H 1965 Z. Phys. 183 113
[16] Stepanyuk V S, Katsnelson A A, Farberovich O V, SzSsz A, Mikhailin V V 1992 Phys. Stat. Sol. (b) 174 289
[17] Pandey R, Lepak P, Jaffe J E 1992 Phys. Rev. B 46 4976
[18] Cardona M, Harbcke G 1965 Phys. Rev. A 137 1467
[19] De Boer P K, De Groot R A 1998 J. Phys: Condens. Matter 10 10241
[20] Pandey R, Jaffe J E, Kunz A B 1991 Phys. Rev. B 43 9228
[21] Ching W Y, Gan F, Huang M Z 1995 Phys. Rev. B 52 1596
[22] Suzuki H, Nashiki H, Hoshiyama M, Suemune I 1997 Nonlinear Opt.18 227
[23] Kravtsova A N, Stekhin I E, Soldatov A V 2004 Phys. Rev. B 69 134109
[24] Chen Z J, Xiao H Y, Zu X T 2005 Acta Phys. Sin. 54 5301 (in Chinese) [陈中钧, 肖海燕, 祖小涛 2005 54 5301]
[25] Yang C, Xue W D, Li Y R, Wan T B, Liu X Z, Zhang Y, Huang W 2003 Acta Phys. Sin. 52 2268 (in Chinese) [杨春, 李言荣, 薛卫东, 陶佰万, 刘兴钊, 张鹰, 黄玮 2003 52 2268]
[26] Zhang Y, Tang C Q, Dai J 2005 Acta Phys. Sin. 54 868 (in Chinese) [张勇, 唐超群, 戴君 2005 54 868]
[27] Chen L J, Hou Z F, Zhu Z Z, Yang Y 2003 Acta Phys. Sin. 52 2229 (in Chinese) [陈丽娟, 侯柱锋, 朱梓忠, 杨勇 2003 52 2229]
[28] Peiris S M, Campbell A J, Heinz D L 1994 J. Phys. Chem. Solids 55 413
[29] Vanderbilt D 1990 Phys. Rev. B 41 7892
[30] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[31] Van Camp P E,Van Doren V E, Martins J L 1995 Phys. Status. Solidi B 190 193
[32] Shen X C 1992 The Spectrum and Optical Property of Semiconductor (Beijing: Science Press) p76 (in Chinese) [沈学础 1992 半导体光谱和光学性质(北京:科学出版社) 第76页]
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[1] Kalpana G, Palanivel B, Thomas R M, Rajagopalan M 1996 Physica B 222 223
[2] Lichanot A, Dargelos A, Larrie C, Orlando R 1994 Solid State Commun. 90 189
[3] Rached D, Benkhettou N, Soudini B, Abbar B, Sekkal N, Driz M 2003 Phys. Stat. Sol.(b) 240 565
[4] Sun-Ghil Lee, Chang k J 1995 Phys. Rev. B 52 1918
[5] Drief F, Tadjer A, Mesri D, Aourag H 2004 Catalysis Today 89 343
[6] Wyckoff R W G 1963 Crystal Structure (New York: Wiley)
[7] Wolverson D, Bird D M, Bradford C, Prior K A, Cavenett B C 2001 Phys. Rev. B 64 113203
[8] Bradford C, O' Donnell C B, Urbaszek B, Morhain C, Balocchi A, Prior K A, Caven B C 2001 Phys. Rev. B 64 195309
[9] Rabah A M, Abbarb B, Al-Douri Y, Bouhafs B, Sahraoui B 2003 Material Science and Engineering B 100 163
[10] Okuyama H, Nakano K, Miyajima T, Akimoto K 1991 J. Appl. Phys. 30 L1620
[11] Shirley E, Andrew C, Randall L, George H W 1996 J. Phys: Condens. Matter 8 8251
[12] Prafulla J, Umesh K S, Sankar P S 1998 J. Phys. Chem. solids 59 599
[13] Pandey R, Sutjianto A 1994 Solid State Commun. 91 269
[14] Froyen S, Wei S H, Zunger A 1988 Phys. Rev. B 38 10124
[15] Mittendorf H 1965 Z. Phys. 183 113
[16] Stepanyuk V S, Katsnelson A A, Farberovich O V, SzSsz A, Mikhailin V V 1992 Phys. Stat. Sol. (b) 174 289
[17] Pandey R, Lepak P, Jaffe J E 1992 Phys. Rev. B 46 4976
[18] Cardona M, Harbcke G 1965 Phys. Rev. A 137 1467
[19] De Boer P K, De Groot R A 1998 J. Phys: Condens. Matter 10 10241
[20] Pandey R, Jaffe J E, Kunz A B 1991 Phys. Rev. B 43 9228
[21] Ching W Y, Gan F, Huang M Z 1995 Phys. Rev. B 52 1596
[22] Suzuki H, Nashiki H, Hoshiyama M, Suemune I 1997 Nonlinear Opt.18 227
[23] Kravtsova A N, Stekhin I E, Soldatov A V 2004 Phys. Rev. B 69 134109
[24] Chen Z J, Xiao H Y, Zu X T 2005 Acta Phys. Sin. 54 5301 (in Chinese) [陈中钧, 肖海燕, 祖小涛 2005 54 5301]
[25] Yang C, Xue W D, Li Y R, Wan T B, Liu X Z, Zhang Y, Huang W 2003 Acta Phys. Sin. 52 2268 (in Chinese) [杨春, 李言荣, 薛卫东, 陶佰万, 刘兴钊, 张鹰, 黄玮 2003 52 2268]
[26] Zhang Y, Tang C Q, Dai J 2005 Acta Phys. Sin. 54 868 (in Chinese) [张勇, 唐超群, 戴君 2005 54 868]
[27] Chen L J, Hou Z F, Zhu Z Z, Yang Y 2003 Acta Phys. Sin. 52 2229 (in Chinese) [陈丽娟, 侯柱锋, 朱梓忠, 杨勇 2003 52 2229]
[28] Peiris S M, Campbell A J, Heinz D L 1994 J. Phys. Chem. Solids 55 413
[29] Vanderbilt D 1990 Phys. Rev. B 41 7892
[30] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[31] Van Camp P E,Van Doren V E, Martins J L 1995 Phys. Status. Solidi B 190 193
[32] Shen X C 1992 The Spectrum and Optical Property of Semiconductor (Beijing: Science Press) p76 (in Chinese) [沈学础 1992 半导体光谱和光学性质(北京:科学出版社) 第76页]
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