Sorry Cai, never performed a transport calculation in my life... Maybe someone else in the list can help you.
Good luck, Marcos 2010/6/15 CaiMeng-Qiu <[email protected]> > > Dear Marcos: > I want to get the I-V curve. But I do not know how to decide the > range of the parameter of TS.TBT.Emax and TS.TBT.Emin by the value of > TS.voltage. As the manual of Siesta-3.0-b says, the TS.TBT.Emax and > TS.TBT.Emin mean > the highest and lowest value of the computed transmission function. It is > also noted that the current will be computed using the resulting > transmission function, so be sure to make it suited for the integration in > the bias window (the energy window defined by *TS.TBT.Emin* and * > TS.TBT.Emax* being bigger than or equal to the applied bias). > > Based the upon principle, I think that we will obtain the special > value of current for the given voltage as long as the bias window between > the energy window defined by *TS.TBT.Emin* and *TS.TBT.Emax* . > > For example, I think that, supposed the selected valtage 1.0 eV, the b > ias window is -0.5eV-0.5 eV. So the value of TS.TBT.Emin should be less than > -0.5 eV and the value of TS.TBT.Emax should be larger than 0.5 eV. Is it > right? Please tell me how to decide the range of the parameter of > TS.TBT.Emax and TS.TBT.Emin based on the TS.voltage? > > For the second question, I do not know why, for the given voltage (such > as 1.0 eV), the value of current is changed for the different energy window > defined by *TS.TBT.Emin* and *TS.TBT.Emax.? *I think that we will obtain > the special value of current for the given voltage as long as the bias > window between the energy window defined by *TS.TBT.Emin* and *TS.TBT.Emax > * . > For my system, the parameters are followed: > TS.Voltage 1.0 eV > *TS.TBT.Emin* -0.5 eV > *TS.TBT.Emax *0.5eV > > I get the value of current is 4.17777609E-16 > > another thing: > > T S.Voltage 1.0 eV > *TS.TBT.Emin* -1.0 eV > *TS.TBT.Emax *01.0 eV > > I get the value of current is 4.216753E-16 > > > Thank you very much in advance! > > Sincerely, > > Mengqiu > ------------------------------------------------------------- > M. Q. Cai, Ph.D, Prof. > School of Physics and Microelectronics Science, > HunanUniversity, > Changsha410082, Hunan, > P. R. China > Tel: +86-731-8882-1177; 13107118489 > e-mail: [email protected] > > > > > ------------------------------ > 使用新一代 Windows Live Messenger 轻松交流和共享！ > 立刻下载！<http://www.windowslive.cn/messenger/> >
