LI Zhen-Yu , YANG Jin-Long . Properties of some novel materials from first principles[J]. Journal of University of Chinese Academy of Sciences, 2009 , 26(3) : 426 -431 . DOI: 10.7523/j.issn.2095-6134.2009.3.019

[1] Li ZY, He W, Yang JL. Recent progress in density functional theory and its numerical methods. Progress in Chemistry, 2005, 17(2):192~202(in Chinese) 李震宇,贺 伟,杨金龙.密度泛函理论及其数值方法新进展.化学进展, 2005, 17(2):192~202

[2] Martin RM. Electronic structure: basic theory and practical methods.Cambridge:Cambridge University Press, 2004

[3] Li ZY, Yang JL, Hou JG, et al. Inorganic electrides. Chemistry——A European Journal, 2004, 10:1592~1596

[4] Li ZY, Yang JL, Hou JG, et al. Inorganic electride: theoretical study on structural and electronic properties. Journal of the American Chemical Society, 2003, 125:6050~6051

[5] Li ZY, Yang JL, Hou JG, et al. A first-principles study on quasi-1D alkali metal chains within zeolite channels. Journal of Chemical Physics, 2004, 120: 9725~9728

[6] Li ZY, Yang JL, Hou JG, et al. Is Mayenite without clathrated oxygen an inorganic electride? Angewandte Chemie International Edition, 2004, 43: 6479~6482

[7] Li ZY, Yang JL, Hou JG, et al. Geometrical, electronic, and magnetic properties of Na?_0.5CoO₂ from first principles. Physical Review B, 2005, 71: 24502-8

[8] Li ZY, Yang JL, Hou JG, et al. First-principles lattice dynamics of NaCoO₂.Physical Review B, 2004, 70:144518-6

[9] Li ZY, Yang JL, Hou JG, et al. Hybrid density-functional study of SF₅CF₃.Chemical Physics Letters, 2002, 359:321~325

[10] Remskar M, Mrzel A, Skraba Z, et al. Self-assembly of subnanometer-diameter single-wall MoS₂ nanotubes. Science, 2001, 292:479~481

[11] Li ZY, Yang JL, Hou JG, et al. First-principles study of MgB₂(0001) surfaces. Physical Review B, 2002, 65:100507~100510