Determination of the microstructure, energy levels and magnetic dipole transition mechanism for Tm3+ doped Yttrium aluminum borate
作者单位：Institute of Atomic and Molecular Physics Sichuan University Department of Physics Nanyang Normal University Department of Physics and High Pressure Science and Engineering CenterUniversity of Nevada Laboratoiré Aime Cotton CNRS Université Paris-Sud Department of Science and Environmental Studies The Hong Kong Institute of Education
会议名称：《第六届全国计算原子与分子物理学术会议》
会议日期：2016年
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学]
基 金：supported by the National Natural Science Foundation of China(Nos.11274235,11304167 and 11574220) 973 Program of China(2014CB660804) the Supercomputing Science and Application Special Funds of the National Natural Science Foundation of China Funding support from the Committee on Research and Development and Dean’s Research Grants of the Faculty of Liberal Arts and Social Sciences,HKIEd
摘 要：Yttrium aluminum borate(YAB) doped with rare-earth ions are promising materials for the infrared lasers and self-frequency summing laser systems [1,2]. 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 doped YAB, by using an unbiased CALYPSO structure search method in conjunction with first principles calculations [3,4]. We are able to identify a unique semiconducting phase of P321 space group that Tm ions occupy Y ion sites of octahedral symmetry. The electronic band structures shows an extremely narrow conduction band above Fermi level of Tm in YAl(BO), indicating that the impurity Tm ions leads to an insulator to semiconductor transition. The atomic energy structure of the 4f configuration of Tm in the YAB has been calculated by a crystal-field theory method, which include the major electrostatic and spin-orbit interactions as well as various minor contributions, for 4f tripositive lanthanide ions. Electric dipole induced transitions are calculated to be much stronger than the 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 at visible spectrum and longer wavelengths that would be attractive medium for investigating the magnetic portion in the light-matter interactions.