[Ifeffit] Understanding effect of dopant using ARTEMIS

[Devender]

Hi,

Happy new year!

I am a graduate student in material science at RPI. I am interested in
understanding doping of elements in bismuth telluride (Bi2Te3). By
understanding I mean, where it is going (interstitial sites or replacing
any element in crystal) and what it is doing (changing band structure,
electronic states etc.). For that, we carried experiments at beamline X19A
at BNL couple of months ago. On primary analysis using ATHENA, we see some
indications of interestitial site occupancy  (attached is ChiR vs radial
distance plots). To confirm this hypothesis, I am thinking of simulating
spectra using ARTEMIS. Plan is-

1) First, match spectra of bismuth telluride with standard
2) Add dopant at interstitial sites and other possible sites, and simulate
spectra to see if it matches with experimental spectra.

I am seeking help/guidance on following,

1) Getting started with ARTEMIS- I have started learning ARTEMIS but still
don't understand a lot of parameters. I will appreciate if someone can send
me tutorials on recent version of ARTEMIS, feff tutorials on some websites
are for command line version. I don't understand many of the parameters in
ARTEMIS and any detailed tutorial will really help. I don't want to tweak
parameters without understanding them completely.

2) Input atom file for ARTEMIS- I have cif file for Bi2Te3, how can I
import that in "ATOMS" for making input file for ARTEMIS? Once I can create
Bi2Te3 crystal using ATOMS, I think I can add Cl (dopant) to simulate other
spectra easily.

I would love to hear any feedback on approach too.

Thanks and regards,
Devender
www.rpi.edu/~devend/
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