First-principles analysis method for the f-d transitions of heavy metal ions

T. Ishii; K. Fujimura; K. Sato; M. G. Brik; K. Ogasawara

doi:10.1016/j.jallcom.2003.11.045

First-principles analysis method for the f-d transitions of heavy metal ions

T. Ishii^*
, K. Fujimura
, K. Sato
, M. G. Brik
, K. Ogasawara

^*Corresponding author for this work

University of Hamburg
Kyoto University
Kwansei Gakuin University

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

21 Citations (Scopus)

Abstract

A newly developed first-principles many-electron method which is based on molecular orbital (MO) theory is applied to the analysis of the 4f-5d transition of a (PrF₈)^5- cluster and the 5f-6d transition of a (UF₈)^4- cluster in LiYF₄ (YLF) crystal. Strong peaks in the f-d bands are mainly assigned to the transitions to the first three ligand-field components in the d levels. In principles, all peaks are interpreted by mixtures between various one-electron transitions. The larger spin-orbit splitting in the 5f levels in U⁴⁺:YLF leads to the assignment of peaks different from Pr³⁺:YLF.

Original language	English
Pages (from-to)	18-21
Number of pages	4
Journal	Journal of Alloys and Compounds
Volume	374
Issue number	1-2
DOIs	https://doi.org/10.1016/j.jallcom.2003.11.045
Publication status	Published - 14 Jul 2004
Externally published	Yes

Keywords

First-principles calculation
Fully relativistic calculation
Molecular orbital
Multiplet structure
Optical absorption spectra

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10.1016/j.jallcom.2003.11.045

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title = "First-principles analysis method for the f-d transitions of heavy metal ions",

abstract = "A newly developed first-principles many-electron method which is based on molecular orbital (MO) theory is applied to the analysis of the 4f-5d transition of a (PrF8)5- cluster and the 5f-6d transition of a (UF8)4- cluster in LiYF4 (YLF) crystal. Strong peaks in the f-d bands are mainly assigned to the transitions to the first three ligand-field components in the d levels. In principles, all peaks are interpreted by mixtures between various one-electron transitions. The larger spin-orbit splitting in the 5f levels in U4+:YLF leads to the assignment of peaks different from Pr3+:YLF.",

keywords = "First-principles calculation, Fully relativistic calculation, Molecular orbital, Multiplet structure, Optical absorption spectra",

author = "T. Ishii and K. Fujimura and K. Sato and Brik, \{M. G.\} and K. Ogasawara",

year = "2004",

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doi = "10.1016/j.jallcom.2003.11.045",

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TY - JOUR

T1 - First-principles analysis method for the f-d transitions of heavy metal ions

AU - Ishii, T.

AU - Fujimura, K.

AU - Sato, K.

AU - Brik, M. G.

AU - Ogasawara, K.

PY - 2004/7/14

Y1 - 2004/7/14

N2 - A newly developed first-principles many-electron method which is based on molecular orbital (MO) theory is applied to the analysis of the 4f-5d transition of a (PrF8)5- cluster and the 5f-6d transition of a (UF8)4- cluster in LiYF4 (YLF) crystal. Strong peaks in the f-d bands are mainly assigned to the transitions to the first three ligand-field components in the d levels. In principles, all peaks are interpreted by mixtures between various one-electron transitions. The larger spin-orbit splitting in the 5f levels in U4+:YLF leads to the assignment of peaks different from Pr3+:YLF.

AB - A newly developed first-principles many-electron method which is based on molecular orbital (MO) theory is applied to the analysis of the 4f-5d transition of a (PrF8)5- cluster and the 5f-6d transition of a (UF8)4- cluster in LiYF4 (YLF) crystal. Strong peaks in the f-d bands are mainly assigned to the transitions to the first three ligand-field components in the d levels. In principles, all peaks are interpreted by mixtures between various one-electron transitions. The larger spin-orbit splitting in the 5f levels in U4+:YLF leads to the assignment of peaks different from Pr3+:YLF.

KW - First-principles calculation

KW - Fully relativistic calculation

KW - Molecular orbital

KW - Multiplet structure

KW - Optical absorption spectra

UR - https://www.scopus.com/pages/publications/2942555131

U2 - 10.1016/j.jallcom.2003.11.045

DO - 10.1016/j.jallcom.2003.11.045

M3 - Article

AN - SCOPUS:2942555131

SN - 0925-8388

VL - 374

SP - 18

EP - 21

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

IS - 1-2

ER -

First-principles analysis method for the f-d transitions of heavy metal ions

Abstract

Keywords

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