Abstract
Band spectra, densities of states, total and deformation densities of α-LiNH2 and α-NaNH2 are calculated from the first principles using the density functional method in the all-electron approximation. The upper valence band is formed mostly by nitrogen p-states with a small admixture of metal states, the lower conduction bands are formed by the states of all atoms in α-LiNH2 and mainly by sodium and nitrogen states in α-NaNH2. The bottom of the conduction band appears in both crystals in the center of the Brillouin zone. α-LiNH2 exhibits indirect-gap transitions at the absorption edge and three valence band extrema at a short distance of ~0.15 eV from each other. The top of the valence band in α-NaNH2 appears in the center of the Brillouin zone with the competing maximum at the lateral point at a distance of ~0.06 eV. The electron density distributions testify that polar covalent bonding occur inside the amide anion and ionic bonding occurs between the metal and the amide ion.
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Original Russian Text © 2018 E. B. Kaizer, N. G. Kravchenko, A. S. Poplavnoi.
Translated from Zhurnal Strukturnoi Khimii, Vol. 59, No. 5, pp. 1301–1307, July-August, 2018.
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Kaizer, E.B., Kravchenko, N.G. & Poplavnoi, A.S. A First-Principles Calculation of Electronic Properties of LiNH2 and NaNH2. J Struct Chem 59, 1251–1257 (2018). https://doi.org/10.1134/S002247661806001X
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DOI: https://doi.org/10.1134/S002247661806001X