Electronic structure and bonding in NaLi, LiMg and LiAl alloys: a MS Xα SCF approach
A MS Xα SCF method has been initiated to calculate the charge distribution, bonding properties and the density of states in NaLi, LiMg and LiAl alloys. No ionicity is seen in NaLi but a high covalency of different degree is detected in all the three alloys. The ionizations potentials calculated are 5.05, 5.5 and 5.58 eV respectively. Comparison with other calculations and experiments is found to be in fair agreement.
P K Khowash1 2
Volume 96, 2022
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