[Wien] question about difference charge density plot
romeda_8 at yahoo.com
Fri Mar 14 22:04:46 CET 2014
I'm a new user of wien2k/Q.E. Recently I am trying to analyze
the difference charge density plots (crystal density minus the superposed
atomic densities) for Gd5Ge4 compound. I got 2D plot via xcrysden utility. But
i am troubling to analyze the plots. By using color thermo- meter what can we
conformed?. i.e if the value is negative/positive or even zero means what?
I want to know the flow from where to where? Is it from
lower electronegativity element to higher electronegativity element? How can
we conform the type of bonding between them (ionic, covalent and metallic
bonding) from these plots?
Any help will be appreciated! Thank you in advance.
Bhavnagar University Bhavnagar 364002 Gujarat, India
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