Hi, Camps, What do you mean "is generated based in disorder and entropy" pls. give a link. As i know till now to find a place for dopant you should to try all possible combinations and the combination with the lowes energy is correct. This i know other researchers do, but your route is unknown for me, explain.
2016-07-31 13:30 GMT+04:00 Riya Rogers <rogers.riy...@gmail.com>: > 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 >> > -- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS
