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Ab-Initio and Experimental Investigations of the Structural, Electronic, and Optical Properties of Neodymium-Doped Lithium Yttrium Fluoride (Nd:LiYF4)

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Abstract:

Herein, the lithium yttrium fluoride (LiYF4) compound doped with rare-earth Nd3+ ions are synthesized by solid-state reaction methods. The results of XRD, optical absorption, and emission measurements confirm that the doped powder sample was successfully synthesized. The optical properties of Nd-doped LiYF₄ powder samples were investigated through a comparison of ab initio and experimental methods. We predicted the crystal and electronic structures using ab initio total energy calculations within the framework of density functional theory (DFT). Our results for the optical properties, including the dielectric function, absorption coefficient, and refractive index of the Nd-doped LiYF₄ compound, were calculated and compared using the independent particle approximation (IPA), time-dependent density functional perturbation theory (TDDFpT), and random phase approximation (RPA).

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Periodical:

Materials Science Forum (Volume 1165)

Pages:

129-141

DOI:

https://doi.org/10.4028/p-897dSy

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Online since:

November 2025

Authors:

Lili Deng, Norovsambuu Tuvjargal*, Namsrai Tsogbadrakh, Jav Davaasambuu, Khinyat Tsookhuu

Keywords:

DFT, Emission, Optical Absorption, Solid-State Reaction, TDDFpT, Visible Laser

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© 2025 Trans Tech Publications Ltd. All Rights Reserved

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