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2016 | 129 | 3 | 340-343
Article title

A Unified Calculation of the Optical and EPR Spectral Data for the Trigonal Cr³⁺ Center in Cr³⁺-Doped α-RbAl(SO₄)₂·12H₂O Alum Crystal

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Abstracts
EN
The optical band positions and the spin-Hamiltonian parameters (g factors g_{∥}, g_{⊥}, and zero-field splitting parameter D) of alum α-RbAl(SO₄)₂·12H₂O:Cr³⁺ are calculated by diagonalizing the 120× 120 complete energy matrix based on the two-spin-orbit-coupling-parameter model. The model takes into account not only the contributions due to the spin-orbit-coupling parameter of central d^{n} ion in the conventional crystal field theory, but also those due to ligands via covalence effect. The calculation indicates that the fourteen observed spectral data (eleven optical band positions and three spin-Hamiltonian parameters) can be reasonably and uniformly explained with four adjustable parameters (the Racah parameters B, C, intrinsic parameter A̅₄(R) in the superposition model, and the trigonal distortion angle β). The calculations also suggest that contrary to the previous findings, the trigonal distortion of Cr³⁺ (entering the Al³⁺ site in the host crystal) center in α-RbAl(SO₄)₂·12H₂O is induced mainly by the oxygen (or water) octahedron around the Cr³⁺ ion rather than the more distant neighbors.
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Year
Volume
129
Issue
3
Pages
340-343
Physical description
Dates
published
2016-03
received
2015-06-22
(unknown)
2016-02-22
Contributors
author
  • School of Physics and Electronic Engineering, Mianyang Normal University, Mianyang 621000, P.R. China
author
  • School of Physics and Electronic Engineering, Mianyang Normal University, Mianyang 621000, P.R. China
  • Research Center of Computational Physics, Mianyang Normal University, Mianyang 621000, P.R. China
author
  • School of Physics and Electronic Engineering, Mianyang Normal University, Mianyang 621000, P.R. China
  • Department of Material Science, Sichuan University, Chengdu 610064, P.R. China
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv129n314kz
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