How to use hubbert correction(U) for Zn (Ud) and O(Up) at the same time in an input file??

DFT calculations are underestimating the band gap of a material . So the band gap of ZnO is underestimated due to hybridization of p oribtal of oxygen and d orbital of Zn. The calculation carried...

23 April 2020 6,353 0 View