Asking for Dangling Bond Calculations in Quantum Espresso?

Sanchari Bhattacharya @Sanchari-Bhattacharya

19 January 2023 1 9K Report

I am using Quantum Espresso for Oxide heterostructure calculation. I want to include Dangling bonds in the calculations? Can anyone please help me?

Mohamed Ali Lahmer

Dear Sanchari

dangling bonds appear at the surface of a given material. Thus, in the caclulation of surface properties thay directly considered in the structure unless there is a passivation of these dangling bonds.

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