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

Low-symmetry structure of lithium imide, space group C i , 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 ; hydrogen atoms are uniformly distribu...

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Bibliographic Details
Published inJournal of structural chemistry Vol. 61; no. 10; pp. 1512 - 1520
Main Authors Kaizer, E. B., Kravchenko, N. G., Poplavnoi, A. S.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.10.2020
Subjects
Atomic
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Molecular
Optical and Plasma Physics
Physical Chemistry
Solid State Physics
crystal structure
electron density
lithium imide
density functional
electronic structure
chemical bonding
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Summary:Low-symmetry structure of lithium imide, space group C i , 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 ; 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.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476620100030