QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Alexander Romero on March 21, 2022, 03:54

Title: Building a device from a triclinic unit cell
Post by: Alexander Romero on March 21, 2022, 03:54

Dear QuatumATK users,

I want to build a device for a pure organic material to calculate the transmission spectrum under bias for different transport directions. However, the crystal structure is represented by a triclinic unit cell. I've tried two ways to make the C vector orthogonal to the AB plane, but I haven't had success.

1) When using the supercell option in bulk tools, none of the orthorhombic, tetragonal or cubic crystal systems make the alpha and beta angles exactly 90°.

2) When trying to use the surface (cleave) option in the builder tool, none of the orientations I've tested let me choose the out-of-plane cell vector as periodic and normal (electrode).

Is there something related with the symmetry of the crystal that makes this task not possible?
In case it is possible, How can I do it?

Thank you in advance for your help.

I attached the CIF file.

Title: Re: Building a device from a triclinic unit cell
Post by: Anders Blom on April 6, 2022, 04:08

The only way will be to distort the crystal to create an approximate version that fulfills the boundary condition of C _|_ AB