Data and Code of RbSnX3

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.本研究依托Linux操作系统下的Quantum Espresso软件完成全部代码运行工作。 1. 构建包含Rb、Sn与I/Br/Cl元素赝势的psedo文件。 2. 随后以规范方式完成代码编写。 3. 执行自洽场（SCF）计算，使用命令：pw.x < RbSnI3.scf.in / RbSnBr3.scf.in / RbSnCl3.scf.in > RbSnI3.scf.out / RbSnBr3.scf.out / RbSnCl3.scf.out 4. 执行非自洽场（NSCF）计算，使用命令：pw.x < RbSnI3.nscf.in / RbSnBr3.nscf.in / RbSnCl3.nscf.in > RbSnI3.nscf.out / RbSnBr3.nscf.out / RbSnCl3.nscf.out 5. 执行能带计算，使用命令：bands.x < RbSnI3.bands.in / RbSnBr3.bnads.in / RbSnCl3.bands.in > RbSnI3.bands.out / RbSnBr3.bands.out / RbSnCl3.bands.out；随后通过plotband.x工具结合xmgrace软件绘制能带图谱。 6. 执行投影态密度（PDOS）计算，使用命令：projwfc.x < RbSnI3.pdos.in / RbSnBr3.pdos.in / RbSnCl3.pdos.in > RbSnI3.pdos.out / RbSnBr3.pdos.out / RbSnCl3.pdos.out 7. 执行介电常数计算，使用命令：epsilon.x < RbSnI3.eps.in / RbSnBr3.eps.in / RbSnCl3.eps.in > RbSnI3.eps.out / RbSnBr3.eps.out / RbSnCl3.eps.out 后续从SCAPS-1D软件中提取相关数值，并借助Origin Pro 2018软件对所得数据进行绘图处理。