Single-ion 4f element magnetism: An ab-initio look at Ln(COT)2-

Frédéric Gendron; Benjamin Pritchard; Hélène Bolvin; Jochen Autschbach

doi:10.1039/c5dt02858b

Single-ion 4f element magnetism: An ab-initio look at Ln(COT)₂^-

Frédéric Gendron
, Benjamin Pritchard
, Hélène Bolvin
, Jochen Autschbach

Chemistry

SUNY Buffalo
Université Toulouse III - Paul Sabatier

Research output: Contribution to journal › Article › peer-review

54 Scopus citations

Abstract

The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations ('magnetic moment densities'), are investigated for the Ln(COT)₂^- series. The densities are obtained from ab-initio calculations including spin-orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the ab-initio results. Analysis of magnetizations from ab-initio calculations may be useful in assisting research on single molecule magnets.

Original language	English
Pages (from-to)	19886-19900
Number of pages	15
Journal	Dalton Transactions
Volume	44
Issue number	46
DOIs	https://doi.org/10.1039/c5dt02858b
State	Published - 2015

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title = "Single-ion 4f element magnetism: An ab-initio look at Ln(COT)2-",

abstract = "The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations ('magnetic moment densities'), are investigated for the Ln(COT)2- series. The densities are obtained from ab-initio calculations including spin-orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the ab-initio results. Analysis of magnetizations from ab-initio calculations may be useful in assisting research on single molecule magnets.",

author = "Fr{\'e}d{\'e}ric Gendron and Benjamin Pritchard and H{\'e}l{\`e}ne Bolvin and Jochen Autschbach",

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year = "2015",

doi = "10.1039/c5dt02858b",

language = "English",

volume = "44",

pages = "19886--19900",

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T2 - An ab-initio look at Ln(COT)2-

AU - Gendron, Frédéric

AU - Pritchard, Benjamin

AU - Bolvin, Hélène

AU - Autschbach, Jochen

PY - 2015

Y1 - 2015

N2 - The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations ('magnetic moment densities'), are investigated for the Ln(COT)2- series. The densities are obtained from ab-initio calculations including spin-orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the ab-initio results. Analysis of magnetizations from ab-initio calculations may be useful in assisting research on single molecule magnets.

AB - The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations ('magnetic moment densities'), are investigated for the Ln(COT)2- series. The densities are obtained from ab-initio calculations including spin-orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the ab-initio results. Analysis of magnetizations from ab-initio calculations may be useful in assisting research on single molecule magnets.

UR - https://www.scopus.com/pages/publications/84947997476

U2 - 10.1039/c5dt02858b

DO - 10.1039/c5dt02858b

M3 - Article

AN - SCOPUS:84947997476

SN - 1477-9226

VL - 44

SP - 19886

EP - 19900

JO - Dalton Transactions

JF - Dalton Transactions

IS - 46

ER -

Single-ion 4f element magnetism: An ab-initio look at Ln(COT)₂^-

Abstract

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