“…of YbF 3 and YbCl 3 crystals, our calculations confirm those crystal structures that are described in ref. 27 and 35-37, but not in earlier studies [41][42][43][44][45] of the ytterbium trihalides. Thus, theoretical studies of the crystals can help to resolve inconsistency in experimental data.…”
Section: Pccp Papermentioning
confidence: 81%
“…38-40. The next example is YbCl 3 , for which the lattice parameters in a recent paper 27 are quite different from those of earlier studies. [41][42][43][44][45] Thereby, their accurate theoretical study could help to clarify the situation.…”
Compound-tunable embedding potential (CTEP) method developed in [Lomachuk et al., PCCP, 2020, 22, 17922; Maltsev et al., PRB, 2021, 103, 205105] to describe electronic structure of fragments and point defects...
“…of YbF 3 and YbCl 3 crystals, our calculations confirm those crystal structures that are described in ref. 27 and 35-37, but not in earlier studies [41][42][43][44][45] of the ytterbium trihalides. Thus, theoretical studies of the crystals can help to resolve inconsistency in experimental data.…”
Section: Pccp Papermentioning
confidence: 81%
“…38-40. The next example is YbCl 3 , for which the lattice parameters in a recent paper 27 are quite different from those of earlier studies. [41][42][43][44][45] Thereby, their accurate theoretical study could help to clarify the situation.…”
Compound-tunable embedding potential (CTEP) method developed in [Lomachuk et al., PCCP, 2020, 22, 17922; Maltsev et al., PRB, 2021, 103, 205105] to describe electronic structure of fragments and point defects...
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