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so far, there are two methods to calculate the charge density difference ,see following: 1. difference charge density: delta_RHO=RHO_sc - RHO_atom, where RHO_sc and RHO_atom charge density files...
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The PDOS of related atoms were presented in Figure 2. where an obvious impurity state lacates at Fermi level. How can I give a reasonable explanation from the perspective of elecrons occupying...
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