Top Page > Browsing Some questions about electric transport calculations Date: 2023/09/08 16:21 Name: Ye Zhang   Dear developers,I have some questions while studying electric transport calculations. (1) The figure 40 from https://www.openmx-square.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? And the unit of vertical axis transmission is 1/spin, what does it represent and what is its physical meaning?(2) In https://www.openmx-square.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 Lead-L-8ZGNR-NC.dat and Lead-L-8ZGNR.dat has changed, but the keyword "scf. Kgrid" has not changed.(3) I want to obtain the electron mobility. Can I use the k-resolved conductivity obtained from the electric transport calculations to calculate the electron mobility? If so, how should I calculate it?Best regards,Ye Zhang Page: 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.openmx-square.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.openmx-square.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 Lead-L-8ZGNR-NC.dat and > Lead-L-8ZGNR.dat has changed, but the keyword "scf. Kgrid" has not changed.Please make sure that the system is one-dimensional, and no k-dispersion for the b-c plane."scf.Kgrid  201 1 1" means that the k-dispersion is taken into account along the a-axis  for the calculation of lead part.> (3) I want to obtain the electron mobility. Can I use the k-resolved conductivity > obtained from the electric transport calculations to calculate the electron mobility? > If so, how should I calculate it?The k-resolved transmission is available, and how to get is explained at https://www.openmx-square.org/openmx_man3.9/node131.htmlwhich might be utilized to calculate the electron mobility. Regards, TO Page: 

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