[Pw_forum] Assistance with the Work Function of Mo(100) covered with ZrO2

[Omamuyovwi Akemu]

Dear QE users,
Pls I want to study the Work Function of Mo(100) surface covered with ZrO2. It is observed experimentally that the Work Function of Mo(100) surface is about 4.3eV. However, it is reduced to about 2.1eV when covered with Zirconium oxide.

I have calculated for Workfct of Mo(100) and will like to take the work further. I need help with guidance on how to go about this task: how to choose the right values for Celldm(1) and Celldm(3), maybe include some new flags (which I not sure of) for the new input file that ie Mo(100) covered with ZrO2.

I have searched the archive and could not get the solution to this task. 
http://www.mail-archive.com/pw_forum@pwscf.org/msg25667.html,  is the closest to my new task. Pls any comment will be greatly appreciated. 
Thank you.


Jolayemi O. Rita
Research Student, 
University of Benin,
Nigeria.

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