Determination of the microstructure, energy levels and magnetic dipole transition mechanism for Tm3+ doped yttrium aluminum borate. Issue 10 (17th February 2016)

• Record Type: Journal Article
• Authors: Ju, Meng; Kuang, Xiaoyu; Lu, Cheng; Li, Hui; Wang, Jingjing; Zhang, Chuanzhao; Zhu, Yongsheng; Yeung, Yauyuen
• Is Part Of: Journal of materials chemistry. Volume 4:Issue 10(2016)
• Page Start: 1988
• Page End: 1995
• Publication Date: 2016-02-17
• Subjects: Materials -- Periodicals; Chemistry, Analytic -- Periodicals; Optical materials -- Research -- Periodicals; Electronics -- Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c5tc04381f
• Languages: English
• ISSNs: 2050-7526

Abstract

Abstract : Yttrium aluminum borate (YAB) doped with rare-earth ions are promising materials for infrared lasers and self-frequency summing laser systems. Abstract : Yttrium aluminum borate (YAB) doped with rare-earth ions are promising materials for infrared lasers and self-frequency summing laser systems. The stable crystal forms of YAB doped with rare-earth ions are of great scientific interest. Here, we systematically study the structural evolution of Tm 3+ doped YAB, by using an unbiased CALYPSO structure search method in conjunction with first principles calculations. We are able to identify a unique semiconducting phase with P 321 space group that reveal Tm 3+ ions occupy Y ion sites of octahedral symmetry. The electronic band structure shows an extremely narrow conduction band above the Fermi level of Tm 3+ in YAl3 (BO3 )4, indicating that the impurity Tm 3+ ions lead to an insulator to semiconductor transition. The atomic energy structure of the 4f 12 configuration of Tm 3+ in the YAB has been calculated by a crystal-field theory method, which includes the major electrostatic and spin–orbit interactions as well as various minor contributions, for 4f N tripositive lanthanide ions. Electric dipole induced transitions are calculated to be much stronger than magnetic dipole induced ones in most situations. However, detailed magnetic dipole calculations for individual crystal field levels indicate a large number of strong absorption lines and spontaneous emissions, including many in the visible spectrum and at longer wavelengths that would be an attractive medium for investigating the magnetic portion in the light-matter interactions.