Investigations of g factors for the 2E state of V2+ ions in Al2O3 crystals

Qun Wei; Mikhail G. Brik; Li Xin Guo; Bing Wei

doi:10.1016/j.saa.2012.05.074

Investigations of g factors for the ²E state of V²⁺ ions in Al₂O₃ crystals

Qun Wei^*
, Mikhail G. Brik
, Li Xin Guo
, Bing Wei

^*Corresponding author for this work

Xidian University
University of Tartu

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

2 Citations (Scopus)

Abstract

The exchange charge model of crystal field was used to calculate the crystal filed parameters (CFPs) acting upon the V²⁺ electrons in the Al₂O₃ crystals. With those CFPs, the crystal field Hamiltonian was diagonalized in the complete space spanned by all wave functions of the 3d³ electron configuration of divalent vanadium. The obtained wave functions of the calculated energy levels were used to estimate the zero filed splitting (ZFS) of the ground state and g factors of ground and the first excited states for V²⁺ ion in Al₂O₃ crystals. The theoretical results are in good agreement with the corresponding experimental data. Numerical estimations of the contributions to the ZFS and g factors arising from the nearest ligands and ions from further coordination spheres were performed. It has been shown that consideration of a large cluster around an impurity ion leads to improvement of the calculated results.

Original language	English
Pages (from-to)	50-53
Number of pages	4
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	97
DOIs	https://doi.org/10.1016/j.saa.2012.05.074
Publication status	Published - Nov 2012
Externally published	Yes

Keywords

AlO crystals
Exchange charge model
g Factors
Optical spectra

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10.1016/j.saa.2012.05.074

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title = "Investigations of g factors for the 2E state of V2+ ions in Al2O3 crystals",

abstract = "The exchange charge model of crystal field was used to calculate the crystal filed parameters (CFPs) acting upon the V2+ electrons in the Al2O3 crystals. With those CFPs, the crystal field Hamiltonian was diagonalized in the complete space spanned by all wave functions of the 3d3 electron configuration of divalent vanadium. The obtained wave functions of the calculated energy levels were used to estimate the zero filed splitting (ZFS) of the ground state and g factors of ground and the first excited states for V2+ ion in Al2O3 crystals. The theoretical results are in good agreement with the corresponding experimental data. Numerical estimations of the contributions to the ZFS and g factors arising from the nearest ligands and ions from further coordination spheres were performed. It has been shown that consideration of a large cluster around an impurity ion leads to improvement of the calculated results.",

keywords = "AlO crystals, Exchange charge model, g Factors, Optical spectra",

author = "Qun Wei and Brik, \{Mikhail G.\} and Guo, \{Li Xin\} and Bing Wei",

year = "2012",

month = nov,

doi = "10.1016/j.saa.2012.05.074",

language = "English",

volume = "97",

pages = "50--53",

journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

issn = "1386-1425",

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TY - JOUR

T1 - Investigations of g factors for the 2E state of V2+ ions in Al2O3 crystals

AU - Wei, Qun

AU - Brik, Mikhail G.

AU - Guo, Li Xin

AU - Wei, Bing

PY - 2012/11

Y1 - 2012/11

N2 - The exchange charge model of crystal field was used to calculate the crystal filed parameters (CFPs) acting upon the V2+ electrons in the Al2O3 crystals. With those CFPs, the crystal field Hamiltonian was diagonalized in the complete space spanned by all wave functions of the 3d3 electron configuration of divalent vanadium. The obtained wave functions of the calculated energy levels were used to estimate the zero filed splitting (ZFS) of the ground state and g factors of ground and the first excited states for V2+ ion in Al2O3 crystals. The theoretical results are in good agreement with the corresponding experimental data. Numerical estimations of the contributions to the ZFS and g factors arising from the nearest ligands and ions from further coordination spheres were performed. It has been shown that consideration of a large cluster around an impurity ion leads to improvement of the calculated results.

AB - The exchange charge model of crystal field was used to calculate the crystal filed parameters (CFPs) acting upon the V2+ electrons in the Al2O3 crystals. With those CFPs, the crystal field Hamiltonian was diagonalized in the complete space spanned by all wave functions of the 3d3 electron configuration of divalent vanadium. The obtained wave functions of the calculated energy levels were used to estimate the zero filed splitting (ZFS) of the ground state and g factors of ground and the first excited states for V2+ ion in Al2O3 crystals. The theoretical results are in good agreement with the corresponding experimental data. Numerical estimations of the contributions to the ZFS and g factors arising from the nearest ligands and ions from further coordination spheres were performed. It has been shown that consideration of a large cluster around an impurity ion leads to improvement of the calculated results.

KW - AlO crystals

KW - Exchange charge model

KW - g Factors

KW - Optical spectra

UR - https://www.scopus.com/pages/publications/84865282146

U2 - 10.1016/j.saa.2012.05.074

DO - 10.1016/j.saa.2012.05.074

M3 - Article

C2 - 22743611

AN - SCOPUS:84865282146

SN - 1386-1425

VL - 97

SP - 50

EP - 53

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

ER -

Investigations of g factors for the ²E state of V²⁺ ions in Al₂O₃ crystals

Abstract

Keywords

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