QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Bertha_He on June 21, 2019, 03:51

Title: Modeling of corrugated borophene
Post by: Bertha_He on June 21, 2019, 03:51

Dear experts,
           I'm learning to build a corrugated borophene structure with the 2016.04 ATK.First,I find the  lattice constant about corrugated borophene.Secondly, I chose the graphene structure from database and replaced the carbon with boron.Then,I input the Lattice constant of borophene into the Bulk Tools-Lattice Paramters.Finally, I optimized the structure, but the structure is flat, there are no corrugation.
           I want to know how to construct the corrugated borones correctly. I need your help.

Thank you,
Bertha

Title: Re: Modeling of corrugated borophene
Post by: Petr Khomyakov on June 24, 2019, 10:17

Assuming that you are looking at large-scale ripples of this 2D material, I would first suggest reading some literature on other corrugated 2D materials to see how that is modeled.

If you have in mind local corrugation at the scale of unit cell, then it might perhaps depends on the phase of this material. I may still then want to consult the literature to build the right unit cell. Note that you may also need to break the symmetry by slightly shifting some of the atoms in the direction of corrugation.