Cs2NaInCl6 Cr Theoretical Calculations
收藏DataCite Commons2026-03-03 更新2026-05-04 收录
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https://mostwiedzy.pl/en/open-research-data/cs2naincl6-cr-theoretical-calculations,30310120838606-0
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资源简介：
Quantum ESPRESSO scripts for:
Sel-consistend field (SCF) calculation (scf_cs2naincl6)
Band structure calculation (nscf_cs2naincl6) based on SCF
Bands preliminary post-processing (bands_cs2naincl6)
Non-SCF calculation (nscf_dos_cs2naincl6)
Density of States (DOS) calculation based on the NSCF (dos_cs2naincl6)
Projected DOS calculation based on NSCF (pdos_cs2naincl6)
Quantum ESPRESSO main output files, including calculated bands, density of states and projected density of states.
Corrected bands, post-processed in Python, exported to CSV in a Origin-friendly format.
Scripts used on CI TASK Tryton Plus supercomputer for queueing and executing Quantum ESPRESSO input scripts.
Related publication:
Understanding the Limitations of Chloride Double Perovskites as Hosts for Stable Cr3+ Luminescence. Kuan-Yi Lee, Hsiu-Kai Yang, Tadeusz Leśniewski, Mikołaj Kamiński, Natalia Majewska, Jakub Gnyp, Wei-Lun Su, Yi-Ting Tsai, Sebastian Mahlik, and Mu-Huai Fang. Inorganic Chemistry 2025 64 (29), 15184-15192. DOI: 10.1021/acs.inorgchem.5c02293
Funding:
Double nature of halide double perovskites. OPUS 27, no. UMO-2024/53/B/ST3/01656, financed by the National Science Centre Poland.
提供机构：
Gdańsk University of Technology
创建时间：
2026-03-03
