FIRST-PRINCIPLE SIMULATION OF LITHIUM IMIDE CRYSTAL STRUCTURE IN THE LOW-TEMPERATURE PHASE
| Autor: | E. B. Kaizer, A. S. Poplavnoi, N. G. Kravchenko |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Electron density
Materials science Lithium imide Crystal structure Molecular physics Inorganic Chemistry chemistry.chemical_compound Chemical bond chemistry Linear combination of atomic orbitals Phase (matter) Materials Chemistry First principle Physical and Theoretical Chemistry Electronic band structure |
| Zdroj: | Journal of Structural Chemistry. 61:1512-1520 |
| ISSN: | 1573-8779 0022-4766 |
| DOI: | 10.1134/s0022476620100030 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|