Table 3.

Activation energies E _a for forward and backward terrace self‐diffusion processes calculated with Equation (2) (PBE and BEEF‐vdW) and from literature. For the BEEF‐vdW functional the calculated standard deviations of the activation energies are given in parentheses.

Terrace	Pathway	E a for [eV]			E a rev [eV]
		this work		other work	this work		other work
		PBE	BEEF‐vdW	PBE	PBE	BEEF‐vdW	PBE
Mg(0001)	fcc0↔hcp1	0.02	0.02 (0.02)	0.02[ 23 , 30 , 39 ], 0.03 [36]	0.01	0.01 (0.01)	0.02[ 23 , 30 , 39 ], 0.03 [36]
	fcc0↔hcp2 (Ex.)	0.74	0.79 (0.23)	0.79 [30]	0.72	0.77 (0.23)	0.79 [30]
Mg(10$\bar{1}$ 0)A	ob0↔ob1	0.02	0.02 (0.04)	0.02 [30]	0.02	0.02 (0.04)	0.02 [30]
	ob0↔ob2	0.42	0.35 (0.15)	0.45 [30]	0.42	0.35 (0.15)	0.45 [30]
	ob0↔ob2 (Ex.)	0.46	0.47 (0.14)	0.56 [30]	0.46	0.47 (0.14)	0.56 [30]
Mg(10$\bar{1}$ 1)	h0↔h1	0.30	0.27 (0.06)	0.29 [30]	0.30	0.27 (0.06)	0.29 [30]
	h0↔h1 (Ex.)	0.59	0.62 (0.16)	0.57 [30]	0.59	0.62 (0.16)	0.57 [30]
	h0↔h2	0.42	0.38 (0.08)	0.41 [30]	0.42	0.38 (0.08)	0.41 [30]