crystal field approximation calculation

[jackychenp]

Hi,

I am a newcomer and looking for a software to calculate the energy band splitting for solid state (Something like "ABSORPTION SPECTRA OF CR3+ IN AL2O3 .A. THEORETICAL STUDIES OF THE ABSORPTION BANDS AND LINES" done by Sugano 1958). Yambo is a very good software for spectroscopy. I am wondering if yambo can be used for this kind of calculation. In fact, I tried to search the publications related with Yambo, unfortunately, I have not found anything useful. Your suggestions are most welcome.

[andrea marini]

Yambo can calculate absorption spectra of any kind of material you can simulate with PWscf or abinit. What is exactly the system you are interested in ? Bulk, surface, molecular solution ? And what does Sugano mean with absorption bands and lines ?

Andrea

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[jackychenp]

Hi Andrea,

Thanks for your reply!
We are interested in bulk system. Absorption bands and lines are like d electron energy split in the crystal field (Tanabe-Sugano diagram http://en.wikipedia.org/wiki/Tanabe-Sugano_diagram). And of course Tanabe-Sugano diagram is too simple, what we need to calculate is some fine structures(excitons). Probably we need to consider exchange field, trigonal field...

[Daniele Varsano]

Dear Peng,

Using Yambo you can calculate absorption spectra by first principle, using different theories and
approximations (TDDFT, BSE..). The Bethe Salpeter Equation (BSE) take explicitly into account
the electron-hole interaction, so it is capable to describe excitonic effects. I invite you to have
a look at the Documentation and Lecture section of the Yambo website and to judge if the code
is suitable for your calculations.

Best,

Daniele