QuantumATK Forum

General => Future Releases => Topic started by: ams_nanolab on November 9, 2012, 06:50

Title: MoSe2 in the materials database
Post by: ams_nanolab on November 9, 2012, 06:50

Could you add MoSe2 in the database in the upcoming release?

Title: Re: MoSe2 in the materials database
Post by: Anders Blom on November 9, 2012, 12:36

It's pretty trivial to convert MoS2 to MoSe2, just change the lattice constant to a=3.288 and c=12.9 Å, while keeping the fractional coordinates fixed, since according to PRB 35, 6195 (1987) (http://prb.aps.org/abstract/PRB/v35/i12/p6195_1), the two crystals are very similar from a symmetry-perspective.

But sure, we can add it.

Title: Re: MoSe2 in the materials database
Post by: Anders Blom on November 13, 2012, 10:52

MoSe₂, MoTe₂, WS₂, WSe₂ and WTe₂ have been added to the database and will be part of 12.8 final release.

Title: Re: MoSe2 in the materials database
Post by: ams_nanolab on November 14, 2012, 09:40

Thanks  ;D