A First-Principles Calculation of Electronic Properties of LiNH2 and NaNH2
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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.
Keywordsdensity functional electronic structure electron density chemical bonding hydrogen storage alkali metal amides
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