Re: Some questions about electric transport calculations ( No.1 ) 
 Date: 2023/09/13 12:05
 Name: T. Ozaki
 Hi,
> (1) The figure 40 from https://www.openmxsquare.org/openmx_man3.9/node127.html .At an energy range > of 7.5 eV to 3.6 eV, the transmission rate is 0. Does this mean that the forbidden band of this > carbon chain is between 7.5 eV and 3.6 eV, with a bandgap of approximately 3.9 eV?
In the band structure, there is the corresponding band gap, which can be confirmed by calculating the band structure. > And the unit of vertical axis transmission is 1/spin, what does it represent and what is its physical meaning?
This means the transmission per spin channel.
> (2) In https://www.openmxsquare.org/openmx_man3.9/node128.html , it say when change the order of > the lattice vectors, please make sure that the keyword 'scf.Kgrid' has to be changed as well. > However, in 'work/negf_example', the order of the lattice vectors for LeadL8ZGNRNC.dat and > LeadL8ZGNR.dat has changed, but the keyword "scf. Kgrid" has not changed.
Please make sure that the system is onedimensional, and no kdispersion for the bc plane. "scf.Kgrid 201 1 1" means that the kdispersion is taken into account along the aaxis for the calculation of lead part.
> (3) I want to obtain the electron mobility. Can I use the kresolved conductivity > obtained from the electric transport calculations to calculate the electron mobility? > If so, how should I calculate it?
The kresolved transmission is available, and how to get is explained at https://www.openmxsquare.org/openmx_man3.9/node131.html which might be utilized to calculate the electron mobility.
Regards,
TO

