Localized f-electron magnetism in the semimetal Ce3Bi4Au3

Dataset for the simulation data included in the publication:
  "Localized f-electron magnetism in the semimetal Ce3Bi4Au3"
  M. O. Ajeesh, S. K. Kushwaha, S. M. Thomas, J. D. Thompson, M. K. Chan, N. Harrison, J. M. Tomczak, and P. F. S. Rosa

This repository contains the in- and ouput data of the numerical simulations created by J. M. Tomczak.
When using the data included here, please cite the above paper and this zenodo archive.

FIGURES

The figures 7, 9, and 10 of the above manuscript were created with the following gnuplot scripts:

./WIEN2k/plot_fig_9
./DMFT/plot_fig_7a
./DMFT/plot_fig_7b
./DMFT/plot_fig_7c
./DMFT/plot_fig_10a
./DMFT/plot_fig_10b

some gnuplot color palettes were taken from https://github.com/Gnuplotting/gnuplot-palettes
Beware, some of the data files and subdirectories might need to be un-zipped before plotting is possible.

DATA

Density functional theory (used code: [1])

  ./WIEN2k/Ce3Bi4Au3
  ./WIEN2k/La3Bi4Au3

The directories contain the internally relaxed structures material.struct, the converged potentials and a band-structure files materials.spaghetti_ene

Dynamical mean-field theory (used code: [2])

  ./DMFT/Ce3Bi4Au3/betaXXX

where XXX=40,100,200 are the used inverse temperatures beta=1/(kBT)
Analytically continued self-energy (used code: [2])
  ./DMFT/Ce3Bi4Au3/betaXXX/ancont

momentum-resolved spectra
   ./DMFT/Ce3Bi4Au3/beta200/akw

Linear response transport (used code: [3])

  ./DMFT/Ce3Bi4Au3/betaXXX/TRANSPORT/NkYxYxY/GimpZZmeV

where Y=20,30,40,50 are the number of k-points in each direction and ZZ=10,20,30 is the "impurity" scattering rate Gamma_{imp} in meV. 

[1] Wien2k
@article{wien2k2020,
  author = {Blaha,Peter  and Schwarz,Karlheinz  and Tran,Fabien  and Laskowski,Robert  and Madsen,Georg K. H.  and Marks,Laurence D. },
  title = {WIEN2k: An {APW}+lo program for calculating the properties of solids},
  journal = {The Journal of Chemical Physics},
  volume = {152},
  number = {7},
  pages = {074101},
  year = {2020},
  doi = {10.1063/1.5143061}
}

[2] DFT+DMFT of Haule et al
@Article{PhysRevB.81.195107,
  title = {Dynamical mean-field theory within the full-potential methods: Electronic structure of  {CeIrIn$_5$}, {CeCoIn$_5$}, and {CeRhIn$_5$}},
  author = {Haule, Kristjan  and Yee, Chuck-Hou  and Kim, Kyoo },
  journal = {Phys. Rev. B},
  volume = {81},
  number = {19},
  pages = {195107},
  year = {2010},
  month = {May},
  doi = {10.1103/PhysRevB.81.195107},
  publisher = {American Physical Society}
}

[3] Linear Response Transport
@article{jmt_fesi,
  author = {Tomczak, Jan M. and Haule, Kristjan and Kotliar, Gabriel}, 
  title = {Signatures of electronic correlations in iron silicide}, 
  volume = {109}, 
  number = {9}, 
  pages = {3243-3246}, 
  year = {2012}, 
  doi = {10.1073/pnas.1118371109}, 
  URL = {http://www.pnas.org/content/109/9/3243.abstract}, 
  journal = pnas,
  note={preprint arXiv:1109.6561}
}