DOI: 10.5281/zenodo.15735607
title: Numerical data TB

description: The file TD_DOS.f90 contains the program code written in Fortran90 for numerical calculations of time dependent DOS (Density of States) at each site of the chain and time dynamics of charge distribution along this chain. The calculations are performed within the time dependent tight-binding Hamiltonian within the interaction picture using the equation of motion for the evolution operator.

The file profiles.f90 contains the program code written in Fortran90 for numerical calculations of local Density of States (Local Density of States), and STM current through an atomic chain placed on the surface, and for studying the STM topography pictures. The calculations are performed within the tight-binding Hamiltonian framework using the equation of motion technique for the retarded Green functions, assuming a metallic STM electrode, a non-metallic substrate and one electronic state at each atomic site.

The files contain data calculated by the fortran programs, which include: - the STM current data for a chain length N=3 and 5, as a function of x and y coordinates - the STM profiles of a chain (current as a function of x coordinates) - local Density Of States (DOS) at each chain site- the local DOS data for a chain on a surface as a function of energy and time - the time-dependent LDOS data at the Fermi level - the stationary LDOS data for a chain for infinity time- time dependent occupancies at each chain site***file 'axyN5' includes the STM current data for a chain length N=5 sites and the coupling strength between atoms t_12=t_45=1.2eV, t_23=t_34=2eV, chain-surface coupling Gamma=0.35eV, for the on-site energies e0=-0.6eV, and a spatial decay coefficient b=10, for two STM voltages: +0.5V and -0.5V. The current is written as a function of x and y coordinates (z is fixed, z=1.6).Data were obtained using profiles.f90 file.

column1: x coordinatecolumn2: y coordinatecolumn3: STM current for positive voltagecolumn4: STM current for negative voltagecolumn5: STM conductance (current derivative) 

file 'axN5' includes the STM current data as a function of x coordinate (y and z are fixed above the atomic sites) for a chain length N=5 sites and the coupling strength between atoms t_12=t_45=1.2eV, t_23=t_34=2eV, chain-surface coupling Gamma=0.35eV, for the on-site energies e0=-0.6eV, and ta spatial decay coefficient b=10, for two STM voltages: +0.5V and -0.5V.Data were obtained using profiles.f90 file.

column1: x coordinatecolumn2: STM current for positive voltagecolumn3: STM current for negative voltage

file 'xdos3b' includes  local Density of States (DOS) at each chain site for a chain length N=3 sites, and the coupling strengt between atoms t_i=0.7, for the on-site energies e_i=0eV, and the chain-surface coupling Gamma=0.35eV.

column1: energycolumn2: LDOS at site 1column3: LDOS at site 2column4: LDOS at site 3column5-8: unused data

file 'axyN3v06e06' includes the STM current data for a chain length N=3 sites and the coupling strength between atoms t_12=t_23=0.7eV, chain-surface coupling Gamma=0.35eV, for the on-site energies e0=-0.6eV, and a spatial decay coefficient b=10, for two STM voltages: +0.6V and -0.6V. The current is written as a function of x and y coordinates (z is fixed, z=1.6).Data were obtained using profiles.f90 file.

column1: x coordinatecolumn2: y coordinatecolumn3: STM current for positive voltagecolumn4: STM current for negative voltagecolumn5: STM conductance (current derivative) 

file 'axN3v06e06' includes the STM current data as a function of x coordinate and the coupling strength between atoms t_12=t_23=0.7eV, chain-surface coupling Gamma=0.35eV, the on-site energies e0=-0.6eV, and a spatial decay coefficient b=10, for two STM voltages: +0.6V and -0.6V. Coordinates y and z are fixed, y=1, z=1.6).Data were obtained using profiles.f90 file.

column1: x coordinatecolumn2: STM current for positive voltagecolumn3: STM current for negative voltage***file 'dos5tt' includes the time-dependent LDOS data for a chain length N=5 sites and the coupling strengt between atoms t_i=0 (for time <50) and t_i=0.7eV (for time >50), for the on-site energies e_i=0eV.Data were obtained using TD_DOS.f90 file.

column1: timecolumn2: energycolumn3: LDOS at site 1column4: LDOS at site 2column5: LDOS at site 3column6: LDOS at site 4column7: LDOS at site 5

file 'dosEF5t' includes the time-dependent LDOS data at the Fermi level for a chain length N=5 sites and the coupling strengt between atoms t_i=0 (for time <50) and t_i=0.7eV (for time >50), for the on-site energies e_i=0eV.Data were obtained using TD_DOS.f90 file.

column1: timecolumn2: LDOS at site 1column3: LDOS at site 2column4: LDOS at site 3column5: LDOS at site 4column6: LDOS at site 5column7: time

file 'dosinf5tt' includes the time-dependent LDOS data for infinity time for a chain length N=5 sites and the coupling strengt between atoms t_i=0 (for time <50) and t_i=0.7eV (for time >50), for the on-site energies e_i=0eV.Data were obtained using TD_DOS.f90 file.

column1: energycolumn2: LDOS at site 1column3: LDOS at site 2column4: LDOS at site 3column5: LDOS at site 4column6: unused datacolumn7: unused data

file 'lad5t' includes time dependent occupancies at each chain site for a chain length N=5 and the coupling strengt between atoms t_i=0 (for time <50) and t_i=0.7eV (for time >50), for the on-site energies e_i=0eV.Data were obtained using TD_DOS.f90 file.

column1: timecolumn2: charge at site 1column3: charge at site 2column4: charge at site 3column5: unused datacolumn6: normalized charge at site 1column7: normalized charge at site 2

Files 'dos3tt', 'dosEF3t', dosinf3tt', 'lad3t' include the same data as for N=5 but for N=3.Files  'dos3t', 'dos5t', dosEF3', 'dosEF5', 'dosinf3t','dosinf5t','lad3','lad5' include the same data but for the coupling strengt between atoms t_i=0 (for time <50) and t_i=1eV (for time >50).