Data and Code of Ba3MI3
收藏NIAID Data Ecosystem2026-05-02 收录
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https://zenodo.org/record/12624953
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资源简介：
We have used the Quantum Espresso software in Linux operating system to running all the code.1. By making a psedo file with the pseudopotentials of Ba, P, As, Sb and I.
2. Then we have coded the codes in appropriate manner.
3. Then we have run the scf file by using the command: pw.xBa3PI3.scf.out/Ba3AsI3.scf.out/Ba3SbI3.scf.out
4. Then we have run the nscf file by using the command: pw.xBa3PI3.nscf.out/Ba3AsI3.nscf.out/Ba3SbI3.nscf.out
5. Then we have run the bands file by using the command: bands.xBa3PI3.bands.out/Ba3AsI3.bands.out/Ba3SbI3.bands.out and using plotband.x to plot the bands fig in xmgrace.
6. Then we have run the pdos file by using the command: projwfc.xBa3PI3.pdos.out/Ba3AsI3.pdos.out/Ba3SbI3.pdos.out
7. Then we have run the eps file by using the command: epsilon.xBa3PI3.eps.out/Ba3AsI3.eps.out/Ba3SbI3.eps.out
After that, we have to get the values from SCAPS-1D software and plot the given data on this file using Origin Pro 2018 software.
创建时间：
2024-07-02
