| 肖芬, 娄姗姗, 胡发波, 等.高压下硅烷的第一性原理研究[J].西南大学学报(自然科学版), 2016, 38(9): 153-158. |
| 刘祥林. GaN基材料的生长及蓝光LED的研制[D]. 北京: 中国科学院半导体研究所, 1998. |
| RÖMER S R, SCHNICK W, KROLL P. Density Functional Study of Calcium Nitride: Refined Geometries and Prediction of High-Pressure Phases[J]. J Phys Chem C, 2009, 113(7): 2943-2949. doi: 10.1021/jp8077002 |
| RÖMER S R, DÖRFLER T, KROLL P, et al. Group Ⅱ Element Nitrides M3N2 Under Pressure: A Comparative Density Functional Study[J]. Phys Stat Solidi B, 2009, 246(7): 1604-1613. doi: 10.1002/pssb.v246:7 |
| HAO Jian, LI Yin-wei, ZHOU Qiang, et al. Structural Phase Transformations of Mg3N2 at High Pressure: Experimental and Theoretical Studies[J]. Inorg Chem, 2009, 48(20): 9737-9741. doi: 10.1021/ic901324n |
| HAO Jian, LI Yin-wei, Wang Jin-shen, et al. Experimental Determinations of the High-Pressure Crystal Structures of Ca3N2[J]. J Phys Chem C, 2010, 114(39): 16750-16755. doi: 10.1021/jp105861y |
| BRAUN C, BÖRGER S L, BOYKO T D, et al. Ca3N2 and Mg3N2: Unpredicted High-Pressure Behavior of Binary Nitrides[J]. J Am Chem Soc, 2011, 133(12): 4307-4315. doi: 10.1021/ja106459e |
| LI Shu-xing, LIU Xue-jian, MAO Rui-hua, et al. Red-Emission Enhancement of the CaAlSiN3: Eu2+ Phosphor by Partial Substitution for Ca3N2 by CaCO3 and Excess Calcium Source Addition[J]. RSC Adv, 2015, 93(5): 76507-76515. |
| PERDEW J P, BURKE K, ERNZERHOF M. Generalized Gradient Approximation Made Simple[J]. Phys Rev Let, 1996, 77(18): 3865-3868. doi: 10.1103/PhysRevLett.77.3865 |
| VANDERBILT D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism[J]. Phys Rev B, 1990, 41(11): 7892-7895. doi: 10.1103/PhysRevB.41.7892 |
| FISCHER T H, ALMLOF J. General Methods for Geometry and Wave Function Optimization[J]. J Phys Chem, 1992, 96(24): 9768-9774. doi: 10.1021/j100203a036 |
| MILMAN V, WINKLER B, WHITE J A, et al. Electronic Structure, Properties, and Phase Stability of Inorganic Crystals: A Pseudopotential Plane-Wave Study[J]. Inter J Quan Chem, 2000, 77(5): 895-910. doi: 10.1002/(ISSN)1097-461X |
| CHADI D J. Special Points for Brillouin-Zone Integrations[J]. Phys Rev B, 1977, 16(4): 1746-1750. doi: 10.1103/PhysRevB.16.1746 |
| MULLIKEN R S. Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I[J]. J Chem Phys, 1955, 23(10): 1833-1840. doi: 10.1063/1.1740588 |
| 马天慧. LiNbO3光学性质与热力学性质的第一性原理计算[J].西南师范大学学报(自然科学版), 2014, 39(5): 22-26. |
| BOCQUET A E, MIZOKAWA T, MORIKAWA K, et al. Electronic Structure of Early 3d-Transition-Metal Oxides by Analysis of the 2p Core-Level Photoemission Spectra[J]. Phys Rev B, 1996, 53(3): 1161-1170. doi: 10.1103/PhysRevB.53.1161 |
| CHING Wai-yim. Theoretical Studies of the Electronic Properties of Ceramic Materials[J]. J Am Cera Soc, 1990, 73(11): 3135-3160. doi: 10.1111/jace.1990.73.issue-11 |
| SAHA S, SINHA T P, MOOKERJEE A. Structural and Optical Properties of Paraelectric SrTiO3[J]. J Phys: Condensed Matter, 2000, 12(14): 3325-3336. doi: 10.1088/0953-8984/12/14/309 |