[Pw_forum] Difference Charge Density

Romeda Azeen romeda_8 at yahoo.com
Tue Mar 11 21:44:57 CET 2014


Dear all,
I'm a new user of 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 electro negativity element to higher electro negativity 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.

Romeda
Bhavnagar University Bhavnagar 364002 Gujarat, India 
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