[QE-users] Reg - Absorption spectrum study

[Vivek Christhunathan]

Dear Iurii,

Thank you very much for your prompt response.

The provided paper is very useful. I have gone through the paper and the
absorption graph of "Photon energy (eV) vs Absorption", but the study I am
doing will require "Wavelength (nm) vs Absorption". I want your thoughts
on, if  I can make use of turbo_eels.x method to produce the graph such as
"Wavelength (nm) vs Absorption" to study the absorption properties of the
material. Because others have studied/predicted their materials absorption
properties using the wavelength graph. I want to compare my absorption
properties with them.

Kind Regards,

Vivek C


__________________________________

Vivek Christhunathan

PhD researcher

Mechanical Engineering

College of Engineering and Informatics

Alice Perry Engineering Building

National University of Ireland Galway, Ireland
E-mail: v.christhunathan1 at nuigalway.ie
Phone: +353 899811181, +91 9600752742



On Wed, Apr 27, 2022 at 10:15 PM Vivek Christhunathan <vivekppn at gmail.com>
wrote:

> Hello Everyone,
>
> I tried to predict the absorption spectrum properties of pure and TM
> cations -doped TiO2 by using turbo_davidson, turbo_lanczos, and epsilon.x
> methods. But I could not bring results due to multiple issues with TDDFT
> (i.e., PPs issues and metallic properties of the material issues, etc). To
> study the absorption spectrum of TiO2, I used turbo_eels.x method and
> produced fine graphs (wavelength vs absorption) whose values (such as
> maximum absorption point and absorption edge) are in good agreement with
> existing DFT work.
>
> I'm wondering if I can use this absorption spectrum results in a research
> paper. If any of you have done something similar (such as developing an
> absorption spectrum using the turbo_eels.x approach) in your DFT work and
> had it published in a journal, I request you please email me with more
> details so that I can use it for citation. It would be very helpful for me
> in my research.
>
> Thanking you.
>
> Kind Regards,
>
> Vivek Christhunathan
>
> PhD researcher
>
> Mechanical Engineering
>
> College of Engineering and Informatics
>
> Alice Perry Engineering Building
>
> National University of Ireland Galway, Ireland
> E-mail: v.christhunathan1 at nuigalway.ie
> Phone: +353 899811181, +91 9600752742
>
>
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