QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dhirendra on November 21, 2015, 04:12

Title: MGGA on Silicide
Post by: Dhirendra 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?

Title: Re: MGGA on Silicide
Post by: Anders Blom 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.

Title: Re: MGGA on Silicide
Post by: Anders Blom 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!

Title: Re: MGGA on Silicide
Post by: Dhirendra on December 2, 2015, 22:13

Thanks Anders. So as Silicides, it should also work fine on Germanides, right?

Title: Re: MGGA on Silicide
Post by: Anders Blom on December 3, 2015, 01:06

It should be tested, of course. One can't anything for granted in this game :)