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 (arXiv version)

External components

The following third-party tools are required for reproducing results.

  • OpenMX: the primary electronic structure density functional theory code used in the project
  • openmx-hks: a tool for extracting tight-binding matrices of the OpenMX Kohn-Sham Hamiltonian
  • dfttools: routines for plotting and presentation

Figure 1(a): atomic structures of monolayer WSe2

Available in QE input files.

Figure 1(b): electronic band structure of 1T'-WSe2

OpenMX simulations:

  • wse-1t-prime-bulk.openmx.input: 1T'-WSe2 input
  • 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 W.

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]