Results of first-principles calculations for the manuscript "Controlling magnetic interactions in alpha-RuCl3 by strain"

This repository contains results of first-principles calculations for the manuscript "Controlling magnetic interactions in alpha-RuCl$_3$ by strain" by A. Koitzsch, T. Klaproth, O. Janson, M. Knupfer, A. Popov, and B. Büchner.

Data is provided as a single archive (arucl3_dft.tar.gz). Upon extraction, it will produce the following folder structure:

├── str_optimizations│   ├──arucl3.johnson2015_compres_a01perc.sg12.gga.stropt.12x12x12│   ├──arucl3.johnson2015_compres_a03perc.sg12.gga.stropt.12x12x12│   ├──arucl3.johnson2015_compres_b01perc.sg12.gga.stropt.12x12x12│   ├──arucl3.johnson2015_compres_b03perc.sg12.gga.stropt.12x12x12│   ├──arucl3.johnson2015.sg12.gga.stropt.12x12x12│   ├──arucl3.johnson2015_tensile_a01perc.sg12.gga.stropt.12x12x12│   ├──arucl3.johnson2015_tensile_a03perc.sg12.gga.stropt.12x12x12│   ├──arucl3.johnson2015_tensile_b01perc.sg12.gga.stropt.12x12x12│   └──arucl3.johnson2015_tensile_b03perc.sg12.gga.stropt.12x12x12├── wannier_projections│   ├── arucl3.johnson2015_compres_a01perc_coord_gga_opt.sg12.gga.wf_t2g.12x12x12│   ├── arucl3.johnson2015_compres_a01perc.sg12.gga.wf_t2g.10x10x9│   ├── arucl3.johnson2015_compres_a03perc_coord_gga_opt.sg12.gga.wf_t2g.12x12x12│   ├── arucl3.johnson2015_compres_a03perc.sg12.gga.wf_t2g.11x11x9│   ├── arucl3.johnson2015_compres_b01perc_coord_gga_opt.sg12.gga.wf_t2g.12x12x12│   ├── arucl3.johnson2015_compres_b01perc.sg12.gga.wf_t2g.10x10x9│   ├── arucl3.johnson2015_compres_b03perc_coord_gga_opt.sg12.gga.wf_t2g.12x12x12│   ├── arucl3.johnson2015_compres_b03perc.sg12.gga.wf_t2g.10x10x9│   ├── arucl3.johnson2015_coord_gga_opt.sg12.gga.wf_t2g.12x12x12│   ├── arucl3.johnson2015.sg12.gga.wf_t2g.10x10x9│   ├── arucl3.johnson2015_tensile_a01perc_coord_gga_opt.sg12.gga.wf_t2g.12x12x12│   ├── arucl3.johnson2015_tensile_a01perc.sg12.gga.wf_t2g.10x10x9│   ├── arucl3.johnson2015_tensile_a03perc_coord_gga_opt.sg12.gga.wf_t2g.12x12x12│   ├── arucl3.johnson2015_tensile_a03perc.sg12.gga.wf_t2g.10x10x9│   ├── arucl3.johnson2015_tensile_b01perc_coord_gga_opt.sg12.gga.wf_t2g.12x12x12│   ├── arucl3.johnson2015_tensile_b01perc.sg12.gga.wf_t2g.10x10x9│   ├── arucl3.johnson2015_tensile_b03perc_coord_gga_opt.sg12.gga.wf_t2g.12x12x12│   └── arucl3.johnson2015_tensile_b03perc.sg12.gga.wf_t2g.10x10x9└── j_calculations    └── output_files

str_optimizations

GGA optimizations of internal atomic coordinates (FPLO calculations).

wannier_projections

Wannier projections of GGA bands onto Ru 4d t2g states (FPLO calculations).

j_calculations

The main script do_calculations.sh performs all calculations, using

d5_t2g.py that employs perturbative expressions from Winter et al., PRB 93, 214431 (2016),

hamdata.py for reading Wannier Hamiltonians from +hamdata files.

Detailed output files are in output_files.