surface phase diagram

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bandy · #1 Post by **bandy** » Tue Sep 26, 2006 9:30 pm

Can anybody explain how to obtain surface phase diagram using VASP?

Thanks a lot

lcyin · #2 Post by **lcyin** » Thu Sep 28, 2006 3:35 am

What is the meaning of "surface phase diagram "?

#3 Post by **admin** » Thu Sep 28, 2006 12:54 pm

there is no vasp-specific feature about obtaining a surface diagram. you can do it as with any other ab-initio code.

Veronika · #4 Post by **Veronika** » Thu Oct 05, 2006 8:46 am

e.g. have a look at Phys. Rev. B 68, 245409 (2003)

rwixom · #5 Post by **rwixom** » Thu Oct 05, 2006 8:04 pm

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)

jcconesa · #6 Post by **jcconesa** » Sat Oct 07, 2006 4:56 pm

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.