QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: RC on October 31, 2018, 19:43

Title: Flexo-electric coefficients calculations
Post by: RC on October 31, 2018, 19:43

Dear Experts & ATK Gurus,

Can someone please suggest us the usage/protocol of ATK for computation of flexo-electricity  of barium titanate?
Any script would be highly helpfull.

Regards - Rajib

Title: Re: Flexo-electric coefficients calculations
Post by: Petr Khomyakov on November 1, 2018, 01:28

Please describe what you want to do in more detail. Also, take a look at our documentation (tutorials, webinars, manuals) at https://docs.quantumwise.com/.

Title: Re: Flexo-electric coefficients calculations
Post by: RC on November 23, 2018, 14:51

Basically, I am looking forward the flexoelectric tensor along with direct piezoelectric effect on nano-crystalline solids.
Any tutorials/ some hand-on manual would be highly appreciated!

Title: Re: Flexo-electric coefficients calculations
Post by: Petr Khomyakov on November 26, 2018, 10:15

For the piezoelectric tensor calculations, you can take a look at  this tutorial, https://docs.quantumwise.com/tutorials/piezoelectric/piezoelectric.html. There is no analysis object in QuantumATK that computes the flexoelectric tensor.

So, you may consider looking through the literature to see how that tensor is "manually"" computed using first-principle methodology. For example, see "Direct approach for flexoelectricity from first-principles calculations: cases for SrTiO3 and BaTiO3, Tao Xu1, Jie Wang1,2, Takahiro Shimada2 and Takayuki Kitamura2, Published 24 September 2013 • 2013 IOP Publishing Ltd, Journal of Physics: Condensed Matter, Volume 25, Number 41. I think you have all the capability of doing it in QuantumATK. Some scripting will perhaps be required.