First-principles calculations and re-analysis of optical spectra and electron paramagnetic resonance parameters for Yb3＋ in YAl3BO34 crystal

作     者：李邦兴 梁致辉 杨友源 

作者机构：Department of Science and Environmental Studies The Education University of Hong Kong Hong Kong China 

出 版 物：《Journal of Rare Earths》 (稀土学报（英文版）)

年 卷 期：2017年第35卷第3期

页      面：254-258页

核心收录：

学科分类：0709[理学-地质学] 0819[工学-矿业工程] 07[理学] 08[工学] 070205[理学-凝聚态物理] 0708[理学-地球物理学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0803[工学-光学工程] 0702[理学-物理学] 

基　　金：supported by the CRD(RG10/2015-2016R) Dean’s Research Grants of FLASS(CRS-1:04119) Ed UHK and National Natural Science Foundation of China(11547146) 

主　　题：first-principles EPR parameters energy levels Yb3+ ions YAB crystal rare earths 

摘      要：In this paper,the energy levels of Yb^（3＋） ions in yttrium aluminum borate（YAB） crystal were calculated from a first-principles approach with an optimized defect structure obtained from the WIEN2 k package and a traditional fitting method using a more reliable computer *** calculated results were then compared with those obtained from a re-calculation using the values of parameters given by some previous *** types of likely mistakes in the previous researcher＇s paper,namely over fitting,incorrect use of irreducible representation,and errors in the calculations for the EPR parameters were clearly identified and effectively rectified in this *** electron paramagnetic resonance（EPR） parameters,which included g factors like g（//） and g⊥ and hyperfine structure constants A// and A⊥,were also calculated through the perturbation method and compared with some observed values available in *** was reasonable agreement found with the experimental values which lay between the values obtained from the first-principles calculation（g//=4.000 and g⊥=1.391;A//=1032 and A⊥=360 in 10^（-4） cm^（-1） for ^（171）Yb^（3＋）） and those from the fitting approach（g//=3.612 and g⊥=1.702;A//=867 and A⊥=470 in 10^（-4） cm^（-1） for ^（171）Yb^（3＋））.