Numerical data for "Origin of the anomalous Hall effect in Cr-doped RuO2"

This dataset contains the numerical data accompanying the "Origin of the anomalous Hall effect in Cr-doped RuO2" paper.
Computations were performed using VASP 6.3.0, and the postprocessing necessary to obtain the band structures was done using the vaspkit package.

The Data directory contains the necessary input files to reproduce the computations and the output files produced by the computations.
The Plots directory contains the data and gnuplot scripts used to plot figures presented in the paper:

• Fig. 1: energies and weighted average of local magnetic moments of various magnetic phases of Cr-doped RuO2 in the VCA approximation
• Fig. 2: the absolute value of total magnetic moment with corresponding energy and local magnetic moment for a set of supercells of RuO2 with 20% Cr doping
• Fig. 3: magnetic moment distribution for the two lowest-energy structures
• Fig. 4: effective Curie-Weiss moments from Ref. [14] compared to a Cr-only model and anomalous Hall conductivity measured in Ref. [14] and its derivative with respect to the magnetic moment
• Fig. 5: band-structure plots for the lowest-energy structure among the set of studied supercells

To produce the figure one simply runs plot.sh script in the respective directory: the script will use gnuplot and pdflatex to produce the plots.
The data necessary to produce plots can be collected using the get.sh or get_data.sh scripts.
In the case of VASP computations, the total energy is reported in the OUTCAR file at the line containing the free  energy   TOTEN  =  token, the local magnetization in the block after the magnetization token, and the total magnetic moment in the OSZICAR file at the line containing the mag=token. The input parameters are specified in the INCAR file and the k-grid mesh in KPOINTS file. The pseudopotentials should be obtained from the VASP distribution and saved as a single file, named POTCAR.

The following POTCARs were used for VASP calculations:
md5sum                            name and location
b5c924befef4a180481bb6f65e4e516d  potpaw_LDA.54/Ru_pv/POTCAR
6bfe8c9fc881319367b05c52d7f764ba  potpaw_LDA.54/Cr_pv/POTCAR
dd29215744b63de40827d7952527f753  potpaw_LDA.54/POTCAR

Licenses

The data is licensed under CC-BY, the code (scripts) are licensed under MIT.