TBtrans (sisl.io.tbtrans)

File objects for interaction with the TBtrans code.

The TBtrans code is a tight-binding transport code implementing the widely used non-equilibrium Green function method.

It is primarily implemented for the support of TranSiesta (DFT+NEGF) as a backend for calculating transport for self-consistent DFT software.

Here we show a variety of supplement files that allows the extracting, manipulation and creation of files supported in TBtrans.

The basic file is the tbtncSileTBtrans which is a file to extract information from a TBtrans output file (typically named: siesta.TBT.nc). The following will interact with the TBtrans file:

>>> tbt = sisl.get_sile('siesta.TBT.nc') 
>>> tbt.E 
>>> tbt.a_d

Importantly one may retrieve quantities such as DOS, transmissions, transmission eigenvalues etc.

>>> tbt.transmission() # from electrode 0 -> 1 (default) 
>>> tbt.transmission(0, 1) # from electrode 0 -> 1 
>>> tbt.transmission(0, 2) # from electrode 0 -> 2 
>>> tbt.ADOS(0, E=1.) # k-average, total spectral DOS from 0th electrode

The above is the most important use of this module while the following entries are enabled:

Data extraction files

Support files to complement TBtrans

  • deltancSileTBtrans adding \(\delta H\) or \(\delta\Sigma\) elements to a TBtrans calculation
  • dHncSileTBtrans adding \(\delta H\) elements to a TBtrans calculation (this class is deprecated by deltancSileTBtrans which is generic for \(\delta H\) and \(\delta\Sigma\))
SileBinTBtrans(filename[, mode])
SileCDFTBtrans(filename[, mode, lvl, ...])
SileTBtrans(filename[, mode, comment])
TBTGFSileTBtrans(filename[, mode])
dHncSileTBtrans(filename[, mode, lvl, ...]) TBtrans delta-H file object (deprecated by deltancSileTBtrans)
deltancSileTBtrans(filename[, mode, lvl, ...]) TBtrans delta file object
phtavncSileTBtrans(filename[, mode, lvl, ...]) PHtrans file object
phtncSileTBtrans(filename[, mode, lvl, ...]) PHtrans file object
phtprojncSileTBtrans(filename[, mode, lvl, ...]) PHtrans projection file object
tbtavncSileTBtrans(filename[, mode, lvl, ...]) TBtrans average file object
tbtncSileTBtrans(filename[, mode, lvl, ...]) TBtrans output file object
tbtprojncSileTBtrans(filename[, mode, lvl, ...]) TBtrans projection file object