Correction: Anders et al. First Principle Surface Analysis of YF3 and Isostructural HoF3. Materials 2022, 15, 6048

Anders, Jennifer; Limberg, Niklas; Paulus, Beate

doi:10.3390/ma16144997

In the original publication [1], there was a mistake in Table 2 and Figure 2 as published. Within Table 2, the coordination numbers of the two stoichiometric terminations of surface (011) have been flipped [showing (011)-1 and (011)-2 with 6,6,8,8 and 7,7,9,9, respectively]. Figure 2 showed the surface of (011)-2 in the first row, third image with the same incorrect coordination numbers of 7,7,9,9 instead of 6,6,8,8. The authors state that the scientific conclusions are unaffected. This correction was approved by the Academic Editor. The original publication has also been updated.

Table 2. The YF₃ (PBE) and HoF₃ (PBE+U

_{d}

/3 eV/4f-in-core) surfaces with respective terminations (term.), slab thickness in layers of formula units without terminal F-deficit (

L_{MF 3}

), nominal surface net charge (

q_{surf}

) in e, surface energies of relaxed (

E_{surf}

) and unrelaxed slabs (

E_{surf}^{unrel .}

) in J m

^{- 2}

, as well as the relaxed surface metal coordination number (CN

_{surf}

). The lowest surface energies per (

h k l

) cut are highlighted in bold. For these, also the abundance obtained by the Wulff plot (%

_{surf}

) is given.

Figure 2. Most stable terminations of the relaxed surface structures: the coordination number of the surface metals (CN_surf) and the surface energies in J m⁻² (E_surf) are given. The first entry corresponds to YF₃ and the second to HoF₃. The mean of both values corresponds to the given order from top left to bottom right. Each (hkl) slab is rotated in a way to show the surface coordination best. For (111), two surfaces are given, as (111)-2 is preferred by YF₃ and (111)-3 by HoF₃.

Reference

Anders, J.; Limberg, N.; Paulus, B. First Principle Surface Analysis of YF₃ and Isostructural HoF₃. Materials 2022, 15, 6048. [Google Scholar] [CrossRef] [Scilit] [PubMed]

Figure 2. Most stable terminations of the relaxed surface structures: the coordination number of the surface metals (CN_surf) and the surface energies in J m⁻² (E_surf) are given. The first entry corresponds to YF₃ and the second to HoF₃. The mean of both values corresponds to the given order from top left to bottom right. Each (hkl) slab is rotated in a way to show the surface coordination best. For (111), two surfaces are given, as (111)-2 is preferred by YF₃ and (111)-3 by HoF₃.

Table 2. The YF₃ (PBE) and HoF₃ (PBE+U

_{d}

/3 eV/4f-in-core) surfaces with respective terminations (term.), slab thickness in layers of formula units without terminal F-deficit (

L_{MF 3}

), nominal surface net charge (

q_{surf}

) in e, surface energies of relaxed (

E_{surf}

) and unrelaxed slabs (

E_{surf}^{unrel .}

) in J m

^{- 2}

, as well as the relaxed surface metal coordination number (CN

_{surf}

). The lowest surface energies per (

h k l

) cut are highlighted in bold. For these, also the abundance obtained by the Wulff plot (%

_{surf}

) is given.

Table 2. The YF₃ (PBE) and HoF₃ (PBE+U

_{d}

/3 eV/4f-in-core) surfaces with respective terminations (term.), slab thickness in layers of formula units without terminal F-deficit (

L_{MF 3}

), nominal surface net charge (

q_{surf}

) in e, surface energies of relaxed (

E_{surf}

) and unrelaxed slabs (

E_{surf}^{unrel .}

) in J m

^{- 2}

, as well as the relaxed surface metal coordination number (CN

_{surf}

). The lowest surface energies per (

h k l

) cut are highlighted in bold. For these, also the abundance obtained by the Wulff plot (%

_{surf}

) is given.

			$L_{MF 3}$		CN $_{surf}$		$E_{surf}$ ( $E_{surf}^{unrel .}$ )		% $_{surf}$
( $h k l$ )	term.	$q_{surf}$	YF₃	HoF₃	YF₃	HoF₃	YF₃	HoF₃	YF₃	HoF₃
(100)	1	0	20	24	5,9		1.61 (2.87)	0.93 (1.48)
	2	0	22	26	6,9		1.03 (2.02)	0.58 (0.96)	7%	25%
	3	+1	20	24	5,8		1.24 (1.61)	0.62 (0.68)
	4	+2	22	26	4,7		1.79 (2.14)	0.87 (0.90)
(010)	1	0	10	12	8,8		0.58 (0.84)	0.47 (0.49)	26%	34%
(010)	2	+2	10	12	6,6		1.80 (2.05)	1.52 (1.52)
(001)	1	0	20	24	5,8,8,9		1.23 (2.45)	1.37 (2.25)
	2	0	22	26	6,7,8,9		0.58 (1.39)	0.67 (1.16)	10%	6%
	3	+2	22	26	4,5,8,9		1.27 (1.70)	1.23 (1.29)
(110)	1	0	20	24	6,8,8		1.01 (1.80)	0.99 (1.59)	5%	0%
	2	0	22	26	6,8,8		1.00 (2.41)	1.00 (2.18)
	3	+2	22	26	4,6,9	4,6,8	1.42 (1.73)	2.09 (1.36)
(101)	1	0	20	24	6,7,8,8		0.82 (1.48)	0.89 (1.33)
	2	0	20	24	6,6,8,8		0.82 (3.34)	0.88 (3.17)
	3	+1	20	24	6,7,8,8		0.76 (1.16)	0.69 (0.89)	20%	14%
	4	+1	22	26	5,6,7,9	5,6,8,8	1.07 (2.10)	1.03 (1.70)
	5	+2	20	24	4,5,8,8	5,6,8,8	0.98 (1.39)	0.99 (0.99)
(011)	1	0	10	12	7,7,9,9		0.78 (1.30)	0.81 (1.14)
	2	0	10	12	6,6,8,8		0.61 (1.32)	0.68 (1.15)	22%	13%
	3	+2	10	12	4,4,8,8		1.25 (1.68)	1.35 (1.38)
(111)	1	0	20	24	6,7,7,8	7,7,8,8	1.02 (3.46)	0.87 (3.29)
	2	+1	20	24	5,6,8,8		0.83 (1.30)	0.82 (1.04)	10%
	3	+1	22	26	6,6,7,9		1.05 (1.70)	0.75 (1.11)		7%
	4	+2	20	24	5,5,7,7		0.93 (1.22)	0.95 (1.13)

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