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} }