Hi, all Here I find a literature Phys.Rev.B 70, 165110 (2004) which described charge doping with siesta. Additional charge was added by the injection of extra electrons in the system, with charge neutrality over space bing ensured by a corresponding homogeneous positively charged background. But I do´t know how to set options in the fdf file. k.p. wang
2007/4/19, Wang kunpeng <[EMAIL PROTECTED]>:
Thank u very much! John. Yes, impurity doping is one way, but generally it needs a large supercell. So we can add the desired concentration of holes or electrons to the bulk system instead of the impurity doping. As u mentioned that P doping in bulk Si, we can also add the desired concentration of electrons to bulk Si, plus a compensating homogeneous negative background. This is the question, how to do it? thanks! 2007/4/19, John B. Baba <[EMAIL PROTECTED]>: > > Hi wang: > You can not set the option: NerCharge=-1 in bulk. In other words, > you must not introduce NerCharge in bulk system! You can find this > in the manual of SIESTA. > If you want to in troduce hole or electron, I know one way, you > can choose a dopeing impurity. Just as P and N for bulk Si. > Good luck > > Hi, All: > > how to dope a hole or electron in a bulk crystal? I set the option: > > NetCharge=-1: as the castep do, that I supposed to dope a electron in > a > > peoridic system. But the DOS I calculated is very different to the > > literature. Can u tell me what磗 the problem? Thank u very much!! > > > > Yours > > K.P.Wang >
