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Issue 29, 2017
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Theoretical investigation of the electronic structure and luminescence properties for NdxY1−xAl3(BO3)4 nonlinear laser crystal

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Abstract

Neodymium ion (Nd3+)-doped yttrium aluminum borate (YAB) nonlinear laser materials show strong prospects for highly efficient laser oscillations in kinds of multi-frequency conversion systems. Although excellent optical and spectroscopic properties for Nd-doped YAB have been demonstrated, detailed information of its microstructure as well as the incorporation of the laser ion Nd3+ is still lacking. Herein, the structural evolution of NdxY1−xAl3(BO3)4 systems are systematically investigated using the CALYPSO structure search method in conjunction with first-principles calculations. Our study demonstrates a stable configuration with C2 space group for a Nd-doped YAB crystal, which suggests that the impurity Nd3+ ions can accurately substitute for Y3+ sites. With the increase in Nd concentration, two traditional structures of NdAl3(BO3)4, γ-NAB and β-NAB, are identified and compared with previous experimental measurements. For the local [NdO6]9− unit, we introduced the correlation crystal field Hamiltonian to analyze the energy levels and have obtained a new set of crystal field parameters which leads to an improved fit with a RMS deviation of 13.32 cm−1 between the 135 theoretical and observed Stark levels. Our results could largely account for the well-known anomalous splitting of the 2H11/2 multiplets. Additionally, the transition intensities from the excited states to ground 4I9/2, including electric dipole and magnetic dipole contributions, are calculated. It is found that the characterization of two emission lines 4F5/24I9/2 and 2H(2)9/24I9/2, occurring at approximately 800 nm, is totally different. These findings provide a deep understanding of rare-earth doped laser materials and suggest a new way to explore the luminescence properties of such materials.

Graphical abstract: Theoretical investigation of the electronic structure and luminescence properties for NdxY1−xAl3(BO3)4 nonlinear laser crystal

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Publication details

The article was received on 03 May 2017, accepted on 08 Jun 2017 and first published on 12 Jun 2017


Article type: Paper
DOI: 10.1039/C7TC01911D
Citation: J. Mater. Chem. C, 2017,5, 7174-7181
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    Theoretical investigation of the electronic structure and luminescence properties for NdxY1−xAl3(BO3)4 nonlinear laser crystal

    M. Ju, G. Sun, X. Kuang, C. Lu, Y. Zhu and Y. Yeung, J. Mater. Chem. C, 2017, 5, 7174
    DOI: 10.1039/C7TC01911D

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