QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on August 13, 2017, 10:18

Title: Structural phase of MoS2
Post by: abhishek77492652 on August 13, 2017, 10:18

How to get the different structural phase of MoS2  in vnl atk ?
Please provide the cif file

Title: Re: Structural phase of MoS2
Post by: Daniele Stradi on August 14, 2017, 09:57

Just to clarify, if you are trying to create the 1T phase of MoS2, it is very easy to build it in VNL starting from the MoS2 1H phase contained in the structures database. You can import this structure from the database into the Builder, and then use the 'Coordinate Tools -> Translate' to shift one of the S atoms and create the 1T structure. For me, the following shift worked (in fractional coordinates):

A : -0.3333
B :   0.3333
C :   0.0000

Here is a tutorial on using the Builder together with the database:
http://docs.quantumwise.com/tutorials/builder_manual/builder_import/builder_import.html

Regards,
Daniele.

Title: Re: Structural phase of MoS2
Post by: abhishek77492652 on August 14, 2017, 11:54

How to get the 2-H phase structure of MoS2 ?

Title: Re: Structural phase of MoS2
Post by: jchang on August 14, 2017, 14:21

Hi

You can take bulk MoS2 in the data base in ATK.
Search it with MoS2 or Molybdenite in ATK data base.

jiwon

Title: Re: Structural phase of MoS2
Post by: abhishek77492652 on August 14, 2017, 16:17

is it in 2-H structural phase ?

Title: Re: Structural phase of MoS2
Post by: jchang on August 15, 2017, 01:11

Yes, you can confirm it if you want.