DOI: 10.6084/m9.figshare.24504163
title: Numerical data for “Realization of Quantum Spin Star Lattice Proximity to the Triangular Limit in Organic-inorganic Copper Sulfate” by Hajime Ishikawa, Yuto Ishii, Takeshi Yajima, Yasuhiro H. Matsuda, Koichi Kindo, Yusei Shimizu, Ioannis Rousochatzakis, Ulrich K. Rößler, and Oleg Janson

description: This repository contains numerical data for the manuscript "<i>Realization of Quantum Spin Star Lattice Proximity to the Triangular Limit in Organic-inorganic Copper Sulfate</i>" by Hajime Ishikawa, Yuto Ishii, Takeshi Yajima, Yasuhiro H. Matsuda, Koichi Kindo, Yusei Shimizu, Ioannis Rousochatzakis, Ulrich K. Rößler, and Oleg Janson.Directory Structure<code>├── aux</code><br><code>├── bin</code><br><code>│ ├── chifit</code><br><code>├── data</code><br><code>├── dft</code><br><code>│ ├── dimacus_h_opt.uc1.sg148.pbe96.18x18x18.wf</code><br><code>├── img</code><br><code>├── raw</code><br><code>│ ├── diag</code><br><code>│ │ ├── input</code><br><code>│ │ └── output</code><br><code>│ │ └── mh_z_for_powder_aver</code><br><code>│ ├── fitchi</code><br><code>│ │ └── output</code><br><code>│ ├── heisenberg_exchanges</code><br><code>│ └── wannier_fit</code><br><code>├── src</code><br><code>│ ├── diag</code><br><code>│ └── fig_levels</code><br><code>└── str</code><code>aux</code>Python modules (fiblat and its dependencies) will be stored here.<code>bin</code>Scripts that perform simulations and create generate figures in `img`:<code>plot_fig3.py</code><code>plot_figSChiDevED.py</code><code>plot_figSChiDevTriang.py</code><code>plot_figSChiFitTriang.py</code><code>plot_figSChiIsoVsAniso.py</code>Furthermore:<code>calculate_heisenberg_exchanges.py</code> calculated isotropic exchanges from DFT+U total energies.<code>evaluate_anisotropy_of_jt.ipynb</code> evaluates the DM exchange in different reference frames.<code>plot_wannier_fit_and_dos.ipynb</code> plots the result of a Wannier fit with an effective single-orbital model.Auxiliary scripts:<code>calculate_chi_for_aniso_triangle_and_fit.py</code> uses the analytical expressions given in the Supplemental material.<code>calculate_powder_averaged_mh.py</code> performs powder-averaging by using a Fibonacci sphere.<code>data</code>Experimental thermodynamic data (magnetic susceptibility, specific heat, magnetization).<code>dft</code>Results of first-principles DFT calculations.<code>img</code>Figures generated by scripts in <code>bin</code>.<code>raw</code>Raw input and output files of the diagonalization routine (<code>diag</code>), scripts that fit the experimental susceptibility data (<code>fitchi</code>), the DFT+U total energies (<code>heisenberg_exchanges</code>) and plot the Wannier fit (<code>wannier_fit</code>).<code>src</code>Source files for the diagonalization routine (<code>diag</code>) and the graphical input for the panel (b) of Fig. 3 (<code>fig_levels</code>).<code>str</code>Vesta files and ancillary graphics.RecalculationExcept for the DFT results, all data be recalculated by executing:<code>&gt;&gt;&gt; make</code><br>The requirements are:C++ compiler (e.g., clang++)Eigen librarypython3(optional) MKLNote that the original files in <code>img</code> will be overwritten.