Fig. 4: Results of the structure optimization of large supercells.
From: Unusual hydrogen implanted gold with lattice contraction at increased hydrogen content
a The LDA cohesive energy as a function of the hydrogen concentration (supercell size). The inset compares ΔE1 obtained with and without a relativity correction for the case of mono gold hydride AuH. b The LDA derived maximum positive and negative changes of the unit cell volume as the hydrogen concentration (supercell size) changes. The data obtained by GGA/PBE are also shown, but other data are omitted for clarity.
