----- masoudeh maleki <masodeh.mal...@gmail.com> a écrit :
>Dear sir,
I'm using siesta code to investigate the effect of doping on bandstructure and
PDOS of periodic crystal of tin oxide with tetragonal unitcell. I made a 2*2*2
supercell of it, and replaced one O atom with my dopant. According to the
siesta manual, can l use NetCharge and simulatedoping together for my bulk
structure to simulate doping? Or it is impossible? And if it is incorrect how
can I dope my bulk structure in siesta?
Yours sincerelyMasoudeh maleki
Dear Masoudeh,if you explicitly add the dopant atom to your system, you don't
need any NetChargesince your system is not charged. (The dopant atom comes with
its correct nuclear chargeand number of electrons). As explained in the manual,
the NetCharge option is providedto treat charged finite systems (molecules).
Best regardsAndrei Postnikov
