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surface phase diagram

Posted: Tue Sep 26, 2006 9:30 pm
by bandy
Can anybody explain how to obtain surface phase diagram using VASP?

Thanks a lot

surface phase diagram

Posted: Thu Sep 28, 2006 3:35 am
by lcyin
What is the meaning of "surface phase diagram "?

surface phase diagram

Posted: Thu Sep 28, 2006 12:54 pm
by admin
there is no vasp-specific feature about obtaining a surface diagram. you can do it as with any other ab-initio code.

surface phase diagram

Posted: Thu Oct 05, 2006 8:46 am
by Veronika
e.g. have a look at Phys. Rev. B 68, 245409 (2003)

surface phase diagram

Posted: Thu Oct 05, 2006 8:04 pm
by rwixom
Here are some other papers using DFT to create a surface phase diagram.
Phys. Rev. B 64, 201322 (2001)
Phys. Rev. B 67, 115309 (2003)

surface phase diagram

Posted: Sat Oct 07, 2006 4:56 pm
by jcconesa
For an example of "surface phase diagram" in equilibrium with a given external gas pressure at a given temperature: see e.g. Phys. Rev. B 69 (2004) 075421 and references therein. The fhi group is doing nice work in this direction.