Author Topic: MGGA on Silicide  (Read 2173 times)

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Offline Dhirendra

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MGGA on Silicide
« on: November 21, 2015, 04:12 »
Hi,

I was going through MGGA in the manual. It says that the MGGA is not good for metals. But in the NiSi2/Si tutorial MGGA is suggested even on the NiSi2 side. What makes Silicides different than other metals?

Offline Anders Blom

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Re: MGGA on Silicide
« Reply #1 on: November 22, 2015, 20:56 »
That's basically wrong, MGGA can (and does) work fine for many metals. But as always, one should verify it by performing some test calculations. The tutorial you mention was written a long time ago, just after we implemented MGGA and before we had enough experience with TB09 specifically (there are other MGGA functionals like TPSS that are well known to work excellently for metals) and in particular metal/semiconductor interfaces to say with certainty that it worked ok.

Offline Anders Blom

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Re: MGGA on Silicide
« Reply #2 on: November 22, 2015, 20:56 »
Btw, can you point me to the exact place where it says this ... saves me time in searching ;) Thanks!

Offline Dhirendra

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Re: MGGA on Silicide
« Reply #3 on: December 2, 2015, 22:13 »
Thanks Anders. So as Silicides, it should also work fine on Germanides, right?

Offline Anders Blom

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Re: MGGA on Silicide
« Reply #4 on: December 3, 2015, 01:06 »
It should be tested, of course. One can't anything for granted in this game :)