Table 11.

Activation energies E _a for forward and backward step‐down, step‐down (dimer) and upper‐step self‐diffusion processes on Mg(0001) were calculated with Equation (2) (PBE). In addition, the Ehrlich‐Schwoebel barriers E _ES were calculated for the step‐down diffusion processes using Equation (4). The forward activation barriers for the upper‐step processes at the [$\bar{1}$ $\bar{1}$ 20]‐step did not equal exactly 0.00 eV but were below 0.005 eV while rounding to the second decimal place.

Diffusion on Mg(0001)	Path	Pathway	E a for [eV]	E a rev [eV]	E ES [eV]
step‐down	[11$\bar{2}$ 0]‐step	E 0↔E 1	0.09	0.75	0.07
		E 0↔E 1 (Ex.)	0.01	0.67	−0.02
	[$\bar{1}$ $\bar{1}$ 20]‐step	E2↔E3	0.16	0.70	0.14
		E2↔E3 (Ex.)	0.02	0.56	−0.01
step‐down (dimer)	[11$\bar{2}$ 0]‐step	ED0↔ED1	0.58	0.74
		ED0↔ED1 (Ex.)	0.21	0.38
	[$\bar{1}$ $\bar{1}$ 20]‐step	ED2↔ED3	0.67	0.68
		ED2↔ED3 (Ex.)	0.11	0.15
upper‐step	[11$\bar{2}$ 0]‐step	US0↔US1	0.02	0.01
		US1↔US2	0.01	0.03
		US2↔US3	0.02	0.02
	[$\bar{1}$ $\bar{1}$ 20]‐step	US4↔US5	0.00	0.03
		US5↔US6	0.00	0.02