Dear Jose A. Torres：
Thank you much for your explanation in detail. > > - Also choose a large enough number of points to > describe the function T(E) properly! (it may > have sharp peaks) Do you mean I should adopt the dense k-mesh and large value of TSTBT.NPoints? Generally, how much is it for the value of TS.TBT.NPoints? Thank you very much again! Sincerely, Mengqiu t 19:06 +0200, Marcos Veríssimo Alves wrote: > > 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！ > > > > > > _________________________________________________________________ 一张照片的自白――Windows Live照片的可爱视频介绍 http://windowslivesky.spaces.live.com/blog/cns!5892B6048E2498BD!889.entry
