[QE-users] Reg - Absorption spectrum study

[Vivek Christhunathan]

Dear Stefano Baroni,

I apologise for not conveying the message clearly. To convert energy (eV)
to wavelength (nm), I used the formula (nm = hc/eV), and I even made graphs
like "Wavelength vs Absorption". My main concern is that if I use this
approach (eels.x), will I be able to compare my results to other DFT
results that have previously been published using VASP code and etc?

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 Fri, Apr 29, 2022 at 11:41 AM Vivek Christhunathan <vivekppn at gmail.com>
wrote:

> 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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