This archive contains the data associated with the publication and necessary for reproducing results presented in it [Pulkin, A., Yazyev, O.V., Controlling the Quantum Spin Hall Edge States in Two-Dimensional Transition Metal Dichalcogenides. J. Phys. Chem. Lett. 11, 6964–6969](https://doi.org/10.1021/acs.jpclett.0c00859) ([arXiv version](http://arxiv.org/abs/1907.12481)) External components ------------------- The following third-party tools are required for reproducing results. - [OpenMX](http://openmx-square.org/): the primary electronic structure density functional theory code used in the project - [openmx-hks](https://github.com/pulkin/openmx-hks): a tool for extracting tight-binding matrices of the OpenMX Kohn-Sham Hamiltonian - [dfttools](https://github.com/pulkin/dfttools): routines for plotting and presentation Figure 1(a): atomic structures of monolayer WSe2 ------------------- Available in QE input files. - [wse-2h-bulk.qe.input](data/input/wse-2h-bulk.qe.input): the 2H phase - [wse-1t-bulk.qe.input](data/input/wse-1t-bulk.qe.input): the 1T phase - [wse-1t-prime-bulk.openmx.input](data/input/wse-1t-bulk.openmx.input): the 1T' phase Figure 1(b): electronic band structure of 1T'-WSe2 ------------------- OpenMX simulations: - [wse-1t-prime-bulk.openmx.input](data/input/wse-1t-bulk.openmx.input): 1T'-WSe2 input - [wse.out.pickle](data/output/wse.out.pickle): 1T'-WSe2 output, pickled band structure data in ``Python2`` format - ``data/output/*.pickle``: pickled band structures of 5 other materials (not presented in the figure) Figure 3: Electronic structure of the edges ------------------- Structures in the left panels: - ``data/input/WSe*.in``: QE input files containing atomic coordinates Densities in the right panels: - ``data/input/wse-znr-*.openmx.input``: OpenMX input file for Kohn-Sham Hamiltonians of WSe2 nanoribbons - ``data/output/WSe_*.npy``: ``numpy`` arrays with ``k`` and energy (first index) together with spatial and spin (second index) resolution of the one-particle density of WSe2 edges - ``data/output/*.npy``: ``numpy`` arrays with the density for other 5 materials (presented in SI) Figure 4: Formation energies ------------------- QE simulations: - ``data/input/WSe*.in``: QE input files - ``data/input/*.in``: QE input files for 5 other materials (presented in SI) - ``data/output/WSe*.out``: QE output files with total energies - ``data/output/*.out``: QE output files with total energies for 5 other materials (presented in SI) Additionally, Quantum Espresso input files for bulk bcc tungsten and molybdenum for reference chemical potentials are available: [Mo](data/input/Mo.in) [W](data/input/W.in). Figure 5: Electronic band structures of nanoribbons and finite-size effects ------------------- QE simulations: - ``data/output/WSe*.out.bands``: band structures of nanoribbons with two terminations (only one shown in the figure) and six widths - ``data/output/WSe*.npz``: corresponding projections of bands obtained from ``projwfc`` runs as ``numpy`` archives; indexes of ``weights`` tensors are ``[k_point, band, orbital]``