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QuantumATK => General Questions and Answers => Topic started by: asu on July 13, 2018, 20:36

Title: twist of graphene
Post by: asu on July 13, 2018, 20:36

To,
 Respected
 Quantumwise team

Please suggest to me how to build both side of non-twisting zone in graphene structure if twist 90 degree and also maintain periodicity of both side .


Thanks

Title: Re: twist of graphene
Post by: Petr Khomyakov on July 16, 2018, 09:57

Please clarify what you want to do with this structure, as it is not really clear from your post. 

Having looked at your structure, I can say that you should increase the lattice parameters in A and B directions by 10-15 Angstrom.  After that you may create a two-probe device from bulk, using Device Tools, if this is the actual purpose of making this structure.

If you want to create a structure periodic in the C-direction, you may mirror your present structure, using the Mirror plugin in the Builder, just tick Fractional and Copy, set N and P to 0 0 1, and then click on Apply.  After that you have to double the lattice parameter in the C-direction in the Bulk Tools -> Lattice parameters. Finally, you get the structure as shown in the png/py-file enclosed. 

Title: Re: twist of graphene
Post by: asu on July 17, 2018, 18:25

To,
 Respected
 Quantumwise team



Please suggest to me how to build both side of non-twisting zone in zigzag graphene structure if twist 90 degree and also maintain periodicity of both side and how remove of gap between graphene as represent in rectangle  .


Thanks

Title: Re: twist of graphene
Post by: Petr Khomyakov on July 17, 2018, 19:07

You may use the Builder plugins to build and manipulate the structure the way you want, see https://docs.quantumwise.com/tutorials/builder_manual/builder_manual.html.

Title: Re: twist of graphene
Post by: asu on July 17, 2018, 19:50

To,
 Respected
 Quantumwise team


I tried to build both side periodic but if repeat in c direction the joint junction shows different. so please suggest to me how to got it.

Thanks

Title: Re: twist of graphene
Post by: Petr Khomyakov on July 17, 2018, 21:50

I am sorry, but I do not understand your problem.

Title: Re: twist of graphene
Post by: Ulrik G. Vej-Hansen on August 2, 2018, 15:16

Is the problem that there is no gap between them, like in the picture you showed? In that case, you can simply extend the central region a little bit before mirroring.