QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: harkishan_dua on July 16, 2020, 06:13

Title: Query related to piezoelectric calculation
Post by: harkishan_dua on July 16, 2020, 06:13

I think piezoelectric analysis in quantumATK is implemented for 3D material. Can you please suggest me how to calculate it for a 2D material using quantumATK?

Title: Re: Query related to piezoelectric calculation
Post by: Anders Blom on October 2, 2020, 21:04

It works just the same way, except you don't need any k-points in the non-periodic direction. QuantumATK, like most codes, treats 2D materials as 3D as well, just with a large vacuum region between each sheet to avoid electrostatic or direct interactions.

Title: Re: Query related to piezoelectric calculation
Post by: harkishan_dua on October 3, 2020, 13:16

Ya I have kept large vacuum region along the non periodic direction. However, the calculated coefficient for a 2D material are in the units of C/m^2 whereas  the coefficient for a 2D material are in the units of C/m.

Title: Re: Query related to piezoelectric calculation
Post by: Anders Blom on October 5, 2020, 19:22

Well, only in theory, if you assume the 2D layer to infinitesimally thin. You will still see reported measured values given in C/m^2 (such as in https://www.nature.com/articles/s41699-018-0063-5). To convert to a pure 2D quantity you could multiply by the physical thickness of the 2D layer, but this is hard to estimate.