Author Topic: query regarding brillouin zone parameters in bandstructure  (Read 2687 times)

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Offline msg

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when finding out the band structure for a zigzag gnr its seen that gamma and z point is taken as default(x and y points can be used(when the unit cell lattice is taken)).But it was observed in several papers that the band structure(even the complex bandstructure ) is observed from gamma to x point,but when i have tried to make use of it,the band structure obtained doesnt match with the results obtained in several papers,but the bandstructure obtained taking gamma and z points are very(almost) similar.I wanted to know why is this difference obtained in the structure obtained(i.e the result desired is obtained in the paper from gamma to x,and for me when simulating from gamma to z.)?it would be helpful to know what does the z point(in BZ) refer to in the simulation(in atk).