Questions tagged [surface-passivation]
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Why do pseudohydrogen atoms have a charge of 0.75e when calculating GaAs surfaces?
In the literature[1,2], when calculating GaAs or GaN surfaces by DFT (using package VASP), pseudohydrogen atoms with q=0.75e for the dangling bond of As and N, and q=1.25e for the dangling bond of Ga. ...
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