Compound-tunable embedding potential method: analysis of pseudopotentials for Yb in YbF2, YbF3, YbCl2 and YbCl3 crystals-Reference-Cited by-同舟云学术

Compound-tunable embedding potential method: analysis of pseudopotentials for Yb in YbF₂, YbF₃, YbCl₂ and YbCl₃ crystals

Published:2022 Issue:32 Volume:24 Page:19333-19345
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Shakhova Vera M.¹^ORCID,Maltsev Daniil A.¹^ORCID,Lomachuk Yuriy V.¹^ORCID,Mosyagin Nikolai S.¹^ORCID,Skripnikov Leonid V.¹²^ORCID,Titov Anatoly V.¹²^ORCID

Affiliation:

1. Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Center “Kurchatov Institute” (NRC “Kurchatov Institute” – PNPI), 188300, mkr. Orlova roscha, 1., Gatchina, Leningradskaya Oblast, Russian Federation

2. Saint Petersburg State University (SPBU), 199034, 7-9 Universitetskaya Embankment, Saint Petersburg, Russian Federation

Abstract

Periodic-structure and two-component CTEP embedded cluster studies of YbF2, YbF3, YbCl2, and YbCl3 are performed. The CTEP method reproduces the electron density of ionic–covalent crystals within a small fragment with benchmark accuracy.

Funder

Russian Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01738E

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