Neodymium Cluster Evolution in Fluorite Laser Crystal: A Combined DFT and Synchrotron X-ray Absorption Fine Structure Study

• DOI: 10.1021/acs.cgd.2c00421
• Publication Date: 2022-06-03T12:22:11Z
• Authors: Fengkai Ma; Zhen Zhang; Dapeng Jiang; Zhonghan Zhang; Huamin Kou; Adam Strzep; Qinyu Tang; Haiqiong Zhou; Mingjie Zhang; Peixiong Zhang; Siqi Zhu; Hao Yin; Qitao Lv; Zhen Li; Zhenqiang Chen; Liangbi Su
• Keywords: Square antiprism; Neodymium; Fluorite

The neodymium cluster evolution in fluorite crystals has been unknown for nearly 60 years, which hindered further exploration of rare-earth-doped materials. In this work, the first-principles calculation is coupled with synchrotron X-ray absorption near-edge structure and extended fine (EXAFS), as well dielectric spectra to study neodymium-doped yttrium-codoped strontium crystals. results reveal that monomers will emerge first work basic units. Then, units aggregate become cubic sublattice centers transform square antiprism clusters concentration rises. from high order be accelerated by codopant yttrium ions. There are about 100% could obtained when tailored EXAFS show consist 74.2% SAP-9CN 25.8% SAP-8CN polyhedrons, good agreement calculated pentamer hexamer structures. spectroscopic parameters fluorites tuned large scale evolution, presents us a methodology designing new