期刊
JOURNAL OF LUMINESCENCE
卷 132, 期 8, 页码 2143-2150出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jlumin.2012.03.067
关键词
Willemite; Zn2SiO4; Mn2+ emission; Periodic DFT calculations; Cluster ab initio calculations; Vibronic band simulation
类别
资金
- Russian Foundation for Basic Research [10-03-00665-a]
A sequential, fully first-principle theoretical study of the Mn2+ green emission bands in the Zn2SiO4:Mn2+ phosphor is presented for the first time. A combined approach is developed based on the modern periodic density-functional theory and cluster ab initio wave-function-based electronic structure methods, the linear response theory for lattice phonons, and generating function formalism of vibronic spectra within the displaced multi-mode harmonic oscillator model. We obtain fairly good agreement between the calculated low- and high-temperature emission band positions, widths, zero-phonon lines and phonon wings and the available experimental emission studies, with special emphasis on Mn2+ distribution over two non-equivalent Zn2+ sites in the Zn2SiO4 material. An interpretation for vibronic structure observed in the low-temperature emission spectrum of this phosphor is suggested based on the present first-principle study. (C) 2012 Elsevier B.V. All rights reserved.
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