FIRST-PRINCIPLE SIMULATION OF LITHIUM IMIDE CRYSTAL STRUCTURE IN THE LOW-TEMPERATURE PHASE

Abstract

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 $$Fd\bar{3}m$$ ; 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.