Compound-tunable embedding potential method and its application to ytterbium fluoride crystals YbF$_2$ and YbF$_3$

V. M. Shakhova, D. A. Maltsev, Yu V. Lomachuk, N. S. Mosyagin, L. V. Skripnikov, A. V. Titov

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Abstract

Compound-tunable embedding potential (CTEP) method developed in previous works to describe electronic structure of fragments in materials is applied to crystals containing periodically arranged lanthanide atoms, which can have open $4f$ shell. We consider YbF$_2$ and YbF$_3$ as examples such that $4f$ shell is excluded from both the crystal and cluster stages of generating the CTEP. Instead, 10 and 11 valence-electron pseudopotentials for Yb, correspondingly, are applied and the latter treats the $4f$-hole implicitly. At the next stage of the two-component embedded cluster studies of the YbF$_{2,3}$ crystals we apply the 42 valence-electron relativistic pseudopotential for Yb and, thus, $4f$ shell is treated explicitly. A remarkable agreement of the electronic density and interatomic distances within the fragment with those of the original periodic crystal calculation is attained.
Original languageEnglish
JournalarXiv
Publication statusPublished - 11 Nov 2019

Cite this

@article{0e48dccc3cf94010bf26314ce86e4a5b,
title = "Compound-tunable embedding potential method and its application to ytterbium fluoride crystals YbF$_2$ and YbF$_3$",
abstract = "Compound-tunable embedding potential (CTEP) method developed in previous works to describe electronic structure of fragments in materials is applied to crystals containing periodically arranged lanthanide atoms, which can have open $4f$ shell. We consider YbF$_2$ and YbF$_3$ as examples such that $4f$ shell is excluded from both the crystal and cluster stages of generating the CTEP. Instead, 10 and 11 valence-electron pseudopotentials for Yb, correspondingly, are applied and the latter treats the $4f$-hole implicitly. At the next stage of the two-component embedded cluster studies of the YbF$_{2,3}$ crystals we apply the 42 valence-electron relativistic pseudopotential for Yb and, thus, $4f$ shell is treated explicitly. A remarkable agreement of the electronic density and interatomic distances within the fragment with those of the original periodic crystal calculation is attained.",
keywords = "physics.chem-ph",
author = "Shakhova, {V. M.} and Maltsev, {D. A.} and Lomachuk, {Yu V.} and Mosyagin, {N. S.} and Skripnikov, {L. V.} and Titov, {A. V.}",
note = "5 pages, 2 figures,",
year = "2019",
month = "11",
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language = "English",
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publisher = "Cornell University",

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TY - JOUR

T1 - Compound-tunable embedding potential method and its application to ytterbium fluoride crystals YbF$_2$ and YbF$_3$

AU - Shakhova, V. M.

AU - Maltsev, D. A.

AU - Lomachuk, Yu V.

AU - Mosyagin, N. S.

AU - Skripnikov, L. V.

AU - Titov, A. V.

N1 - 5 pages, 2 figures,

PY - 2019/11/11

Y1 - 2019/11/11

N2 - Compound-tunable embedding potential (CTEP) method developed in previous works to describe electronic structure of fragments in materials is applied to crystals containing periodically arranged lanthanide atoms, which can have open $4f$ shell. We consider YbF$_2$ and YbF$_3$ as examples such that $4f$ shell is excluded from both the crystal and cluster stages of generating the CTEP. Instead, 10 and 11 valence-electron pseudopotentials for Yb, correspondingly, are applied and the latter treats the $4f$-hole implicitly. At the next stage of the two-component embedded cluster studies of the YbF$_{2,3}$ crystals we apply the 42 valence-electron relativistic pseudopotential for Yb and, thus, $4f$ shell is treated explicitly. A remarkable agreement of the electronic density and interatomic distances within the fragment with those of the original periodic crystal calculation is attained.

AB - Compound-tunable embedding potential (CTEP) method developed in previous works to describe electronic structure of fragments in materials is applied to crystals containing periodically arranged lanthanide atoms, which can have open $4f$ shell. We consider YbF$_2$ and YbF$_3$ as examples such that $4f$ shell is excluded from both the crystal and cluster stages of generating the CTEP. Instead, 10 and 11 valence-electron pseudopotentials for Yb, correspondingly, are applied and the latter treats the $4f$-hole implicitly. At the next stage of the two-component embedded cluster studies of the YbF$_{2,3}$ crystals we apply the 42 valence-electron relativistic pseudopotential for Yb and, thus, $4f$ shell is treated explicitly. A remarkable agreement of the electronic density and interatomic distances within the fragment with those of the original periodic crystal calculation is attained.

KW - physics.chem-ph

M3 - Article

JO - arXiv

JF - arXiv

ER -