DOI: 10.5281/zenodo.18775485
title: Stabilization of Charge DensityWaves in Atomic Chains on Xenes - calculations

description: The attached files contain the data used to produce the figures presented in the paper: T.Kwapinski, M.Kurzyna, M.Krawiec, Stabilization of Charge Density Waves in Atomic Chains on Xenes. Materials 2025, 18, 3843.

The file main.f90 contains the program code written in Fortran90 for numerical calculations of LDOS (Local Density of States) and charge distribution along atomic chains placed on different surfaces. The calculations are performed within the tight-binding Hamiltonian framework and the Green function technique, assuming a non-metallic substrate and one electronic state at each atomic site.

The files 'silicene', 'graphene', 'germanene', 'plumbene', and 'stanene' contain the DOS as a function of energy for 2D surfaces, obtained using the DFT (VASP) and employed in the TB calculations. These files are essential for running the program main.f90 and for performing LDOS and charge occupancy calculations for the chain.column1: energycolumn2: DOS

The 'DFT_INPUT' directory contains VASP input files (INCAR.C, INCAR.Si, INCAR.Ge, INCAR.Sn, INCAR.Pb, POSCAR.C, POSCAR.Si, POSCAR.Ge, POSCAR.Sn, POSCAR.Pb, POTCAR.C, POTCAR.Si, POTCAR.Ge, POTCAR.Sn, POTCAR.Pb, KPOINTS.C, KPOINTS.Si, KPOINTS.Ge, KPOINTS.Sn, KPOINTS.Pb) required to obtain 'graphene', 'silicene', 'germanene', 'stanene', and 'plumbene' data files.

The file  'Fig1_MDOSh' includes normalized DOS as a function of energy for 2D surfaces obtained using the DFT methodcolumn1: energycolumn2: silicene DOScolumn2: graphene DOScolumn2: germanene DOScolumn2: plumbene DOScolumn2: stanene DOS

file  'Fig2_Ados0' includes local DOS of a single atom N=1 as a function of energy for the WBL surfacefile  'Fig2_Ados1' includes local DOS of a single atom N=1 as a function of energy for the silicene surfacefile  'Fig2_Ados2' includes local DOS of a single atom N=1 as a function of energy for the graphene surfacefile  'Fig2_Ados3' includes local DOS of a single atom N=1 as a function of energy for the germanene surfacefile  'Fig2_Ados4' includes local DOS of a single atom N=1 as a function of energy for the plumbene surfacefile  'Fig2_Ados5' includes local DOS of a single atom N=1 as a function of energy for the stanene surfacecolumn1: on-site energy column2: energycolumn2: local DOS

file  'Fig2b_Ados0' includes local DOS of two-atom system N=2 as a function of energy for the WBL surfacefile  'Fig2b_Ados1' includes local DOS of  two-atom system N=2 as a function of energy for the silicene surfacefile  'Fig2b_Ados2' includes local DOS of  two-atom system N=2 as a function of energy for the graphene surfacefile  'Fig2b_Ados3' includes local DOS of  two-atom system N=2 as a function of energy for the germanene surfacefile  'Fig2b_Ados4' includes local DOS of  two-atom system N=2 as a function of energy for the plumbene surfacefile  'Fig2b_Ados5' includes local DOS of  two-atom system N=2 as a function of energy for the stanene surfacecolumn1: on-site energy column2: energycolumn2: local DOS

file  'Fig3a_Ados0' includes local DOS of a chain composed of N=20 sites as a function of energy for the WBL surface and for the atom-atom couplings t=2 and on-site energies = 0.0file  'Fig3a_Ados1' includes local DOS of a chain composed of N=20 sites  as a function of energy for the silicene surface and for the atom-atom couplings t=2 and on-site energies = 0.0file  'Fig3a_Ados2' includes local DOS of a chain composed of N=20 sites  as a function of energy for the graphene surface and for the atom-atom couplings t=2 and on-site energies = 0.0file  'Fig3a_Ados3' includes local DOS of a chain composed of N=20 sites  as a function of energy for the germanene surface and for the atom-atom couplings t=2 and on-site energies = 0.0file  'Fig3a_Ados4' includes local DOS of a chain composed of N=20 sites  as a function of energy for the plumbene surface and for the atom-atom couplings t=2 and on-site energies = 0.0file  'Fig3a_Ados5' includes local DOS of a chain composed of N=20 sites  as a function of energy for the stanene surface and for the atom-atom couplings t=2 and on-site energies = 0.0column1: on-site energy column2: energycolumn3: local DOS

file  'Fig3b_Ados0' includes local DOS of a chain composed of N=20 sites as a function of energy for the WBL surface and for the atom-atom couplings t=0.3 and on-site energies = 0.0file  'Fig3b_Ados1' includes local DOS of a chain composed of N=20 sites  as a function of energy for the silicene surface and for the atom-atom couplings t=0.3 and on-site energies = 0.0file  'Fig3b_Ados2' includes local DOS of a chain composed of N=20 sites  as a function of energy for the graphene surface and for the atom-atom couplings t=0.3 and on-site energies = 0.0file  'Fig3b_Ados3' includes local DOS of a chain composed of N=20 sites  as a function of energy for the germanene surface and for the atom-atom couplings t=0.3 and on-site energies = 0.0file  'Fig3b_Ados4' includes local DOS of a chain composed of N=20 sites  as a function of energy for the plumbene surface and for the atom-atom couplings t=0.3 and on-site energies = 0.0file  'Fig3b_Ados5' includes local DOS of a chain composed of N=20 sites  as a function of energy for the stanene surface and for the atom-atom couplings t=0.3 and on-site energies = 0.0column1: on-site energy column2: energycolumn3: local DOS

file  'Fig3c_Ados0' includes local DOS of a chain composed of N=20 sites as a function of energy for the WBL surface and for the atom-atom couplings t=0.3 and on-site energies = -0.4file  'Fig3c_Ados1' includes local DOS of a chain composed of N=20 sites  as a function of energy for the silicene surface and for the atom-atom couplings t=0.3 and on-site energies = -0.4file  'Fig3c_Ados2' includes local DOS of a chain composed of N=20 sites  as a function of energy for the graphene surface and for the atom-atom couplings t=0.3 and on-site energies = -0.4file  'Fig3c_Ados3' includes local DOS of a chain composed of N=20 sites  as a function of energy for the germanene surface and for the atom-atom couplings t=0.3 and on-site energies = -0.4file  'Fig3c_Ados4' includes local DOS of a chain composed of N=20 sites  as a function of energy for the plumbene surface and for the atom-atom couplings t=0.3 and on-site energies = -0.4file  'Fig3c_Ados5' includes local DOS of a chain composed of N=20 sites  as a function of energy for the stanene surface and for the atom-atom couplings t=0.3 and on-site energies = -0.4column1: on-site energy column2: energycolumn3: local DOS

file  'Fig4_Alad0' includes charge occupancies at every chain site for the chain length N = 30 sites, for various 2D surfaces and for the atom-atom couplings t=2.0 and on-site energies from the range from -4 up to +4, Gamma=0.25eV  column1: site number in the chaincolumn2: on-site energy column3: charge occupancies along the chain on WBL surfacecolumn4: charge occupancies along the chain on silicene surfacecolumn5: charge occupancies along the chain on graphene surfacecolumn6: charge occupancies along the chain on germanene surfacecolumn7: charge occupancies along the chain on plumbene surfacecolumn8: charge occupancies along the chain on stanene surfacecolumn9: normalization of LDOS at each chain site on germanene surface