| [1] | Badro J, Struzhkin V V, Shu J F, et al. Magnetism in FeO at Megabar Pressures from X-Ray Emission Spectroscopy [J]. Phys Rev Lett, 1999, 83: 4101-4104. |
| [2] | Kondo T, Yagi T, Syono Y, et al. Phase Transitions of MnO to 137 GPa [J]. J Appl Phys, 2000, 87: 4153-4159. |
| [3] | Guo Q Z, Mao H K, Hu J Z, et al. The Phase Transitions of CoO under Static Pressure to 104 GPa [J]. J Phys Condens Matter, 2002, 14: 11369-11374. |
| [4] | Eto T, Endo S, Imai M, et al. Crystal Structure of NiO under High Pressure [J]. Phys Rev B, 2000, 61: 14984-14988. |
| [5] | Desgreniers S. High-Density Phases of Structural and Compressive Parameters ZnO [J]. Phys Rev B, 1998, 58: 14102-14105. |
| [6] | Sun J, Wang H T. Ab Initio Investigations of Optical Properties of the High-Pressure Phases of ZnO [J]. Phys Rev B, 2005, 71: 1251321-1251325. |
| [7] | Guerrero-Moreno R J, Takeuchi N. First Principles Calculations of the Ground-State Properties and Structural Phase Transformation in CdO [J]. Phys Rev B, 2002, 66: 2052051-2052056. |
| [8] | Liu H Z, Mao H K, Somayazulu M. B1-to-B2 Phase Transition of Transition-Metal Monoxide CdO under Strong Compression [J]. Phys Rev B, 2004, 70: 0941141-0941145. |
| [9] | Segall M D, Lindan P L D, Probert M J, et al. First-Principles Simulation: Ideas, Illustrations and the CASTEP Code [J]. J Phys Condens Matter, 2002, 14: 2717-2744. |
| [10] | He K H, Yu F, Ji G F, et al. Study of Optical Properties and Electronic Structure of V in ZnS by First Principles [J]. Chinese Journal of High Pressure Physics, 2006, 20(1): 56-60. (in Chinese) |
| [11] | 何开华, 余飞, 姬广富, 等. 第一性原理研究ZnS掺V的光学性质和电子结构 [J]. 高压物理学报, 2006, 20(1): 56-60. |
| [12] | Yang Ch, Li Y R, Xue W D, et al. Study on the Structure and Energy of the (0001) Surface of -Al2O3 Substrate [J]. Acta Phys Sin, 2003, 52: 2268-2273. (in Chinese) |
| [13] | 杨春, 李言荣, 薛卫东, 等. -Al2O3(0001)基片表面结构与能量研究 [J]. 物理学报, 2003, 52: 2268-2273. |
| [14] | He K H, Zheng G, L T, et al. Effect of High Pressure on Structure, Electronic and Optical Properties of BN Nanotube [J]. Acta Phys Sin, 2006, 55: 2908-2913. (in Chinese) |
| [15] | 何开华, 郑广, 吕涛, 等.高压对氮化硼纳米管的几何结构、电子结构和光学性质的影响 [J].物理学报, 2006, 55: 2908-2913. |
| [16] | Pang Zh J, Zhang L T, Wu J Sh. First-Principles Study of Electronic Structure for CoSi [J]. Acta Phys Sin, 2005, 54: 328-332. (in Chinese) |
| [17] | 潘志军, 张澜庭, 吴建生. CoSi电子结构第一性原理研究 [J]. 物理学报, 2005, 54: 328-332. |
| [18] | Liang J W, Hu H F, Wei J W, et al. Effects of Oxygen Adsorption on the Electronic Structure and Optical Properties of Single-Wall Carbon Nanotubes [J]. Acta Phys Sin, 2005, 54: 2877-2882. (in Chinese) |
| [19] | 梁君武, 胡慧芳, 韦建卫. 氧吸附对单壁碳纳米管的电子结构和光学性能的影响 [J]. 物理学报, 2005, 54: 2877-2882. |
| [20] | Perdew J P, Burke K, Ernzerhof M. Generalized Gradient Approximation Made Simple [J]. Phys Rev Lett, 1996, 77: 3865-3868. |
| [21] | Perdew J P, Zunger A. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems [J]. Phys Rev B, 1981, 23: 5048-5079. |
| [22] | Ceperley D M, Alder B J. Ground State of the Electron Gas by a Stochastic Method [J]. Phys Rev Lett, 1980, 45: 566-569. |
| [23] | Hamann D R, Schluter M, Chiang C. Norm-Conserving Pseudopotentials [J]. Phys Rev Lett, 1979, 43: 1494-1497. |
| [24] | Monkhorst H J, Furthmuller J. Special Points for Brillouin-Zone Integrations [J]. Phys Rev B, 1976, 13: 5188-5192. |