Low-symmetry structure of lithium imide, space group Ci, is established using the density functional method in the all-electron approach of the LCAO approximation. The obtained unit cell parameters are close to those of the low-temperature phase, space group \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$Fd\bar{3}m$$\end{document}; hydrogen atoms are uniformly distributed in the crystal lattice. The band structure and electron density maps are calculated, the nature of chemical bonding is analyzed.

中文翻译：

---

低温相中亚胺锂晶体结构的第一性原理模拟

使用密度泛函方法在 LCAO 近似的全电子方法中建立了亚胺锂的低对称结构，空间群 Ci。得到的晶胞参数接近低温相空间群 \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy } \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$Fd\bar{3}m$$\end{document}; 氢原子均匀分布在晶格中。计算能带结构和电子密度图，分析化学键的性质。