[DFTB-Plus-User] piezoelectric coefficients with DFTB+

James A Charles charlesj at purdue.edu
Tue Nov 10 04:20:38 CET 2020


Hello,

We are looking into how to solve piezoelectric coefficients for larger systems and think that DFTB+ would be great for that.

Are there methods in DFTB+ (or interface to external tools) to solve piezoelectric tensor and elastic constants?

e.g. in VASP this would be done like this: https://www.vasp.at/wiki/index.php/LCALCEPS

Before we look to do our own solution wanted to make sure something like this didn't exist already or is in the plans.

Thanks,

James Charles, PhD
Senior Research Associate
School of Electrical and Computer Engineering
Purdue University
465 Northwestern Ave,
West Lafayette, IN 47907

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