[Wien] Structure optimization of spinel

[delamora]

The spinel structure has AB2O4
There are many issues; If you dope, then you would replace some atoms by others, there you break the symmetry, no longer Fd-3m
This new atoms have a different size the position of the atoms and the cell parameters would also change.

Pablo
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Dear Wien2k users,

                      We are trying to simulate two spinel materials viz, ABCO4 and AECO4. Both the spinels are cubic having Fd3m space group symmetry. Our query is, if we form a material AB(1-x)ExCO4, whether that would also be cubic or we have to optimize the geometry by successively operating volume, c/a and b/a and force optimization?

Waiting for your response eagerly.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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