QM4ST
Published 2025 | Version v2
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Data and the article "Rare-earth engineering of NaAlO3 perovskites unlocks unified optoelectronic, thermoelectric, and spintronic functionalities"

Authors/Creators

  • 1. ROR icon Riphah International University
  • 2. ROR icon University of West Bohemia

Description

Data and the article "Rare-earth engineering of NaAlO3 perovskites unlocks unified optoelectronic, thermoelectric, and spintronic functionalities". Data including input, structure, and potential files for calculations performed using the WIEN2k package. The dataset contains files used for structural optimization, electronic structure, magnetic, and optical property simulations of pristine and Eu, Gd and Tb-doped NaAlO3. Detailed descriptions of each file type and calculation step are provided in the README text documents within the corresponding subdirectories.

Files

NaAlO3.pdf

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Additional details

Related works

Is supplement to
Preprint: 10.48550/arXiv.2510.08130 (DOI)
Publication: 10.1016/j.physb.2025.417962 (DOI)

Funding

European Union
Operational Programme Johannes Amos Comenius, call Excellent Research, co-funded by the European Union, administered by the Ministry of Education, Sports and Youth CZ.02.01.01/00/22_008/0004572