I have dilute doped SrTiO3 there; I wanted to fit EXAFS using Artemis, but couldn't generate paths.
Kwan Hong Tan
Use a Base Structure: Start with a known CIF or structure file for undoped SrTiO3. You can use crystallographic databases like ICSD, Materials Project, or COD to obtain a standard structure. Modify the Structure in Atoms/Feff Input: In Artemis, when building the FEFF input using the Atoms module, you can manually modify atom types to reflect doping. For example, replace a fraction of Sr with a dopant (e.g., La, Nb) by manually changing an atom's species and adjusting the "occupancy" value if supported. While Artemis/FEFF doesn’t always handle fractional occupancies directly, you can simulate doping by building a supercell and substituting a single atom. Model Doping with Supercell Approach: Generate a supercell (e.g., 2x2x2) using tools like VESTA, VASP, or pymatgen. Substitute one of the atoms to mimic dilute doping. Export the structure in a format Artemis can read (e.g., CIF, XYZ) and import it into the Atoms module. Use Multiple Scattering Paths Wisely: Focus on including realistic scattering paths around the dopant atom. You may need to generate and analyze separate FEFF inputs for dopant-centered environments if the dopant significantly alters local structure. Complement with Literature or DFT: If uncertainty exists in atomic positions or occupancies, consult DFT calculations or previous EXAFS studies to guide model assumptions.
Hemant Singh
To include occupancy information in Artemis for doped samples such as dilute-doped SrTiO3, even without a corresponding CIF file, you can proceed as follows:
Let me know if you need help generating a specific structure file or editing a FEFF input for your doped sample.
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