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�s the problem? Thank u very much!!
>
> Yours
> K.P.Wang
