H. Smolinski et W. Weber, ENERGY-BANDS AND CHEMICAL BONDING IN THE NOVEL HYDRIDE NITRIDES SR-2(H)N AND BA-2(H)N, Journal of physics and chemistry of solids, 59(6-7), 1998, pp. 915-922
We have studied the electronic structure and chemical bonding of the n
ovel ternary hydride nitrides Sr-2(H)N and Ba-2(H)N by means of densit
y functional theory. In these insulating materials the hydrogen atom i
s found to be close to an H- anion state, while there is considerable
covalency in the metal-nitrogen bond, which reduces the effective N ch
arge to approximate to - 1.8. To resolve a discrepancy with experiment
al data concerning the nature of the optical gap in Sr-2(H)N we have a
lso calculated the energy bands of the imide Sr(NH). In addition, we h
ave simulated, in a rough model, the imide formation in these hydride
nitrides, which occurs when the materials are illuminated with light.
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