[Wien] calculating Ionic charge
puday at iitk.ac.in
puday at iitk.ac.in
Tue Feb 21 20:09:11 CET 2012
Dear Wien2k users
Can anyone tell me how to calculate the ionic charge for an atom inside
unitcell?
I will give you an example which is published on PRB
PHYSICAL REVIEW B 79, 054510 (2009)
They have calculated "Ionic charge" and "Bader" charge for individual
atoms in the compound "LaOFeP" which is listed bellow
------------------------------------------------
Atom Purely Ionic charge Bader Charge
(using purely ionic model)
------------------------------------------------
La = 8 (La^3+) 9.05
O = 8 (O^2-) 7.31
Fe = 6 (Fe^2+) 7.59
P = 8 (P^3-) 6.05
-----------------------------------------------
I don't understand how to calculate the ionic charge using "purely ionic
model" for example 8 of La^3+ ion as listed above.
Please help me.
Regards,
Uday Bhanu Paramanik
Dept.of Physics
IIT Kanpur
India
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