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