Primitive means smallest cell possible so it contains few atoms so your doping percentage is higher
On 31-Jul-2016 6:16 am, "I. Camps" <ica...@gmail.com> wrote: > Hello, > > If you use doping, you can not (or should not) use the primitive cell. > This is because you will need to select a % of atoms to substitute that > aren't enough in the primitive (or minimal) cell, so you have to use a > bigger cell (supercell) with greater number of atoms. Using the primitive > cell, will generate a crystal not dopped. A dopped crystal has a "few" > extra or substituted atoms. > > Other problem is how will you select the corresponding atom (or site) for > substitution. You have to use a theory to help you with this task. One of > them is the use of quase random structures where the "best" structure is > generated based in disorder and entropy. > > On Sat, Jul 30, 2016, 17:51 Максим Арсентьев <ars21031...@gmail.com> > wrote: > >> so you mean because of doping you have a supercell now? Anyway your >> system still have symmmetry - for choosing k - points use this paper. It is >> general manner. I did not dealt with supercells but do not think your >> problem is critical. >> >> 2016-07-30 23:00 GMT+04:00 Riya Rogers <rogers.riy...@gmail.com>: >> >>> Doped means is it replacement of carbon or other molecule in vicinity? >>> >>> On 30-Jul-2016 10:38 pm, "maryam jamaati" <m.sjama...@gmail.com> wrote: >>> >>>> Dear siesta users, >>>> >>>> According to helpful advices of some friends (Nick, Kamaraj,..), I >>>> reduced geometry to unit cell for calculation of ZGNR band structure. >>>> Whether we have to use minimal unit cell for doped ZGNR or not? >>>> >>>> Kind regards, >>>> >>>> Maryam Jamaati >>>> >>>> >> >> >> -- >> Best wishes, >> Maxim Arsent'ev, Ph.D. (Chemistry) >> Laboratory of research of nanostructures >> Institute of Silicate Chemistry of RAS >> > -- > > []`s > > Camps >
