[Wien] Degree of bond ionicity

[Pedro M. F. J. Costa]

Dear all,
 
Having read the manual, FAQs and the mailing list QandA, I find myself with 
a question that has not yet been approached.
 
I have been studying III/V systems such as AlN and GaN. At this stage, I 
would like to enquire whether it is possible with Wien2k to make an 
estimation of the degree of ionicity of a bound. From the distribution of 
valence-electron charge density I can infer how the maximum of charge 
density (and therefore degree of ionicity) is shifted simply by changing 
the cations in a series of nitride compounds. I suppose that one could draw 
trend lines between a series of substances but in this case what method can 
I use to extract some reliable figures of ionicity degree?

Yours,

Pedro
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Pedro Miguel F. J. Costa

Department of Materials Science and Metallurgy
New Museums Site, Pembroke Street
Cambridge, CB2 3QZ, United Kingdom

Tel.(office): +44 (0)1223 334474
Fax: +44 (0)1223 334437
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