QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: SDas on March 1, 2022, 19:33

Title: Transport calculation for a Triclinic crystal
Post by: SDas on March 1, 2022, 19:33

Hi,

I am trying to calculate the transport along the plane of a triclinic 2D crystal (attaching an example structure as 'POSCAR.txt'). The C-axis is not orthogonal to A and B.

I went through this post: https://forum.quantumatk.com/index.php?topic=5001.msg21648#msg21648
which prohibits transport calculations for such systems.

Is there any other way to accomplish this task?

Thanks,
Shreeja

Title: Re: Transport calculation for a Triclinic crystal
Post by: Petr Khomyakov on March 4, 2022, 10:57

You have to cleave your crystal in the way that makes the A and B vectors orthogonal to the C-transport direction. There is no way of doing transport calculations without having the transport direction perpendicular to cross section area; this is not QuantumATK specific, but rather general.   

Title: Re: Transport calculation for a Triclinic crystal
Post by: SDas on March 5, 2022, 04:19

Ok, I understand. Thanks for the response.