Ab-initio study on the electronic structures of LiLuF4 crystal containing F and F2 color centers

被引：3

作者：

Song, Min ^{[1
]}

Zhang, Qiren ^{[1
]}

Liu, Tingyu ^{[1
]}

Song, Qi ^{[2
]}

Yin, Jigang ^{[1
]}

Guo, Xiaofeng ^{[1
]}

Zhang, Haiyan ^{[1
]}

Wang, Xi'en ^{[1
]}

Song, Huaida ^{[3
]}

机构：

[1] Shanghai Univ Sci & Technol, Coll Sci, Shanghai 200093, Peoples R China

[2] DeZhou Coll, Dept Math, Dezhou 253023, Shandong, Peoples R China

[3] Liaoning Univ, Coll Informat Sci & Technol, Shenyang 110036, Peoples R China

来源：

OPTICAL MATERIALS | 2009年 / 31卷 / 08期

关键词：

LiLuF4; Absorption bands; ABINIT; DV-X alpha; F-type center; SINGLE-CRYSTALS; DOPED LIYF4; 1ST-PRINCIPLES; GROWTH; TM;

D O I：

10.1016/j.optmat.2008.11.020

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structures of LiLuF4 crystals containing F and F-2 color center with the lattice structure optimized are studied based on the density functional theory (DFT). The lattice is optimized by using ABINIT package. The calculations by using DV-X alpha(alpha) indicate that both the F and F-2 centers create donor electronic density peak within the forbidden band of the perfect crystal. The electronic transition energies from the donor level to the bottom of the conduction band are 3.95 and 2.39 eV, corresponding to the 315 and 520 nm absorption bands, respectively. It is concluded that the 315 and 520 nm absorption bands are originated from the F center and F-2 centers, respectively in LiLuF4 crystal. (C) 2008 Published by Elsevier B.V.

引用

页码：1118 / 1122

页数：5

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