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用于高通量经典和组合贾德-奥费尔特分析及稀土光谱学的LOMS.cz计算平台。

LOMS.cz computational platform for high-throughput classical and combinatorial Judd-Ofelt analysis and rare-earth spectroscopy.

作者信息

Hrabovsky Jan, Varak Petr, Krystufek Robin

机构信息

Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 121 16, Prague, Czech Republic.

Department of Physics, New Mexico State University, MSC 3D, Las Cruces, NM, 88003-8001, USA.

出版信息

Sci Rep. 2025 Aug 7;15(1):28945. doi: 10.1038/s41598-025-13620-0.

Abstract

We present LOMS.cz (Luminescence, Optical and Magneto-optical Software), an open-source computational platform that addresses the long-standing challenge of standardizing Judd-Ofelt (JO) calculations in rare-earth spectroscopy. Despite JO theory's six-decade history as the fundamental framework for understanding [Formula: see text] transitions, the field lacks standardized computational methodologies for precise and reproducible parameter determination. LOMS integrates three key innovations: (1) automated computation of JO parameters, transition probabilities, branching ratios, and theoretical radiative lifetimes, (2) a dynamically expanding database of experimentally validated parameters enabling direct comparison between computed and empirical results, and (3) a novel Combinatorial JO (C-JO) analysis algorithm that systematically identifies optimal absorption band combinations to ensure reliable parameter extraction. As a proof-of-concept, we demonstrate how this computational framework enables rapid screening of spectroscopic parameters, allowing researchers to predict optical properties with enhanced reliability. By combining automated analysis with experimental validation through its integrated database, LOMS.cz establishes a standardized platform for accelerating the discovery and optimization of rare-earth-based photonic and optoelectronic materials.

摘要

我们展示了LOMS.cz(发光、光学和磁光软件),这是一个开源计算平台,解决了稀土光谱学中久未解决的标准化Judd-Ofelt(JO)计算的挑战。尽管JO理论作为理解[公式:见正文]跃迁的基本框架已有60年历史,但该领域缺乏用于精确和可重复参数确定的标准化计算方法。LOMS集成了三项关键创新:(1)JO参数、跃迁概率、分支比和理论辐射寿命的自动计算;(2)一个动态扩展的经过实验验证的参数数据库,能够直接比较计算结果和实验结果;(3)一种新颖的组合JO(C-JO)分析算法,该算法系统地识别最佳吸收带组合,以确保可靠的参数提取。作为概念验证,我们展示了这个计算框架如何实现光谱参数的快速筛选,使研究人员能够以更高的可靠性预测光学性质。通过其集成数据库将自动分析与实验验证相结合,LOMS.cz建立了一个标准化平台,以加速基于稀土的光子和光电子材料的发现和优化。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c5fb/12331946/f3a9a9d0b5bf/41598_2025_13620_Fig1_HTML.jpg

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