Localized or delocalized orbitals?

22 April 2019 1 2K Report

how can I know if an electronic band is localized or delocalized in spin polarized DOS and PDOS schemes?

Dear Moussouni Rebiha

From the density of states itself, one can not extract the information of the nature of the eigenstates (localized or extended).

You need to calculate either the inverse participation ratio or the typical density of states. Both contains the information you need, note that The typical DOS is a critical quantity in contrast to the averaged dos.

best regards,

G. Bouzerar

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