Hello guys, I have enclosed a summery of some parts of my work on a small diameter ZnO nanowire (with 48 atoms in the unit-cell). As you can see the polarization is showing discontinuous behaviour with respect to strain and also the results I have got for the electric dipole are not leading me anywhere !!!
Since my target structure is going to have huge number of atoms I am carefully testing everything on smaller systems to obtain correct results at the final stage. The results I have enclosed are for a nanowire with a teragonal structure and each of the periodic imgase have about 20Ang separation distance and at each strain the whole system has been relaxed up to 0.01 eV/Ang force tolerance. I have also gone through the similar procedure for a nanowire with hexagonal structure and with other pseudopotentials, but the results were even worse. I'd be really thankful to have your comments. Best regards, Pedram Heidari
<<attachment: polarizationout.jpg>>
resultout.pdf
Description: Adobe PDF document
