Journal
OPTICAL MATERIALS
Volume 63, Issue -, Pages 207-212Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.optmat.2016.06.032
Keywords
Mn4+; GdAlO3; Perovskite; Crystal-field splitting; Covalence; Luminescence
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Funding
- Recruitment Program of High-end Foreign Experts [GDW20145200225]
- Programme for the Foreign Experts
- European Regional Development Fund (Center of Excellence 'Mesosystems: Theory and Applications') [TK114]
- Marie Curie Initial Training Network LUMINET [316906]
- Ministry of Education and Research of Estonia [PUT430]
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In this paper we report on the spectroscopic properties of Mn4+ (3d(3)) ion in the orthorhombic perovskite, GdAlO3 and calculate the energy levels using the exchange charge model of crystal-field theory. The calculated Mn4+ energy levels are in good agreement with the experimental data. The results of our calculations yield the crystal-field splitting and Racah parameters of Dq = 2083 cm(-1), B = 780 cm(-1) and C = 2864 cm(-1), with C/B = 3.67. The emission spectrum is composed of the zero phonon line (E-2(g) -> (4)A(2g) transition) with dominating intensity and its vibrational sidebands. We have also calculated Mulliken atomic charges and bond populations for three isostructural perovskites (GdAlO3, LaGaO3 and CaZrO3) to seek correlation between the energy position of the Mn4+ E-2 level and the covalence of Mn4+-O2- chemical bonding. (C) 2016 Published by Elsevier B.V.
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