遇见数据集

Data and Code of RbSnX3

收藏
Zenodo2024-05-08 更新2026-06-05 收录
官方服务:

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 Rb, Sn, and I/Br/Cl. 2. Then we have coded the codes in appropriate manner. 3. Then we have run the scf file by using the command: pw.x<RbSnI3.scf.in/RbSnBr3.scf.in/RbSnCl3.scf.in>RbSnI3.scf.out/RbSnBr3.scf.out/RbSnCl3.scf.out 4. Then we have run the nscf file by using the command: pw.x<RbSnI3.nscf.in/RbSnBr3.nscf.in/RbSnCl3.nscf.in>RbSnI3.nscf.out/RbSnBr3.nscf.out/RbSnCl3.nscf.out 5. Then we have run the bands file by using the command: bands.x<RbSnI3.bands.in/RbSnBr3.bnads.in/RbSnCl3.bands.in>RbSnI3.bands.out/RbSnBr3.bands.out/RbSnCl3.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.x<RbSnI3.pdos.in/RbSnBr3.pdos.in/RbSnCl3.pdos.in>RbSnI3.pdos.out/RbSnBr3.pdos.out/RbSnCl3.pdos.out 7. Then we have run the eps file by using the command: epsilon.x<RbSnI3.eps.in/RbSnBr3.eps.in/RbSnCl3.eps.in>RbSnI3.eps.out/RbSnBr3.eps.out/RbSnCl3.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.

提供机构:
Zenodo
创建时间:
2024-05-08
二维码
社区交流群
二维码
科研交流群
商业服务