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Title: First principles calculation on the magnetic, optical properties and oxygen vacancy effect of Ce{sub x}Y{sub 3−x}Fe{sub 5}O{sub 12}

Abstract

We report a first principles study on the magnetic and optical properties of Ce substituted yttrium iron garnet (Ce{sub x}Y{sub 3−x}Fe{sub 5}O{sub 12}) (Ce:YIG) (x = 0.125, 0.25, 0.5, and 1.0). Using density functional theory with Hubbard-U corrections, we demonstrate that Ce{sup 3+}-Fe{sup 3+}(tetrahedral) charge transfer is the dominating mechanism of enhanced near infrared absorption in Ce:YIG. In particular, oxygen vacancies are found to be able to stabilize Ce{sup 3+} from converting to Ce{sup 4+}, at the same time reduce two neighboring Fe{sup 3+} to Fe{sup 2+} which occupy both the octahedral and tetrahedral sites. The formation enthalpy of Ce{sup 4+}-Fe{sup 2+} state is strongly dependent on the distance from the Ce ion to the oxygen vacancy, which is closely related to the local lattice distortion around the Ce ion. This result provides theoretical insight for developing high figure of merit magneto-optical materials for nonreciprocal photonic applications.

Authors:
; ; ;  [1];  [2];  [2]
  1. State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22420253
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 5; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CERIUM IONS; FERRITE GARNETS; FORMATION HEAT; IRON IONS; OPTICAL PROPERTIES; OXYGEN; VACANCIES; YTTRIUM COMPOUNDS

Citation Formats

Liang, Xiao, Xie, Jianliang, Deng, Longjiang, E-mail: denglj@uestc.edu.cn, Bi, Lei, E-mail: bilei@uestc.edu.cn, National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu 610054, and Key Laboratory of Multi-spectral Absorbing Materials and Structures, University of Electronic Science and Technology of China, Ministry of Education, Chengdu 610054. First principles calculation on the magnetic, optical properties and oxygen vacancy effect of Ce{sub x}Y{sub 3−x}Fe{sub 5}O{sub 12}. United States: N. p., 2015. Web. doi:10.1063/1.4907413.
Liang, Xiao, Xie, Jianliang, Deng, Longjiang, E-mail: denglj@uestc.edu.cn, Bi, Lei, E-mail: bilei@uestc.edu.cn, National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu 610054, & Key Laboratory of Multi-spectral Absorbing Materials and Structures, University of Electronic Science and Technology of China, Ministry of Education, Chengdu 610054. First principles calculation on the magnetic, optical properties and oxygen vacancy effect of Ce{sub x}Y{sub 3−x}Fe{sub 5}O{sub 12}. United States. doi:10.1063/1.4907413.
Liang, Xiao, Xie, Jianliang, Deng, Longjiang, E-mail: denglj@uestc.edu.cn, Bi, Lei, E-mail: bilei@uestc.edu.cn, National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu 610054, and Key Laboratory of Multi-spectral Absorbing Materials and Structures, University of Electronic Science and Technology of China, Ministry of Education, Chengdu 610054. Mon . "First principles calculation on the magnetic, optical properties and oxygen vacancy effect of Ce{sub x}Y{sub 3−x}Fe{sub 5}O{sub 12}". United States. doi:10.1063/1.4907413.
@article{osti_22420253,
title = {First principles calculation on the magnetic, optical properties and oxygen vacancy effect of Ce{sub x}Y{sub 3−x}Fe{sub 5}O{sub 12}},
author = {Liang, Xiao and Xie, Jianliang and Deng, Longjiang, E-mail: denglj@uestc.edu.cn and Bi, Lei, E-mail: bilei@uestc.edu.cn and National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu 610054 and Key Laboratory of Multi-spectral Absorbing Materials and Structures, University of Electronic Science and Technology of China, Ministry of Education, Chengdu 610054},
abstractNote = {We report a first principles study on the magnetic and optical properties of Ce substituted yttrium iron garnet (Ce{sub x}Y{sub 3−x}Fe{sub 5}O{sub 12}) (Ce:YIG) (x = 0.125, 0.25, 0.5, and 1.0). Using density functional theory with Hubbard-U corrections, we demonstrate that Ce{sup 3+}-Fe{sup 3+}(tetrahedral) charge transfer is the dominating mechanism of enhanced near infrared absorption in Ce:YIG. In particular, oxygen vacancies are found to be able to stabilize Ce{sup 3+} from converting to Ce{sup 4+}, at the same time reduce two neighboring Fe{sup 3+} to Fe{sup 2+} which occupy both the octahedral and tetrahedral sites. The formation enthalpy of Ce{sup 4+}-Fe{sup 2+} state is strongly dependent on the distance from the Ce ion to the oxygen vacancy, which is closely related to the local lattice distortion around the Ce ion. This result provides theoretical insight for developing high figure of merit magneto-optical materials for nonreciprocal photonic applications.},
doi = {10.1063/1.4907413},
journal = {Applied Physics Letters},
number = 5,
volume = 106,
place = {United States},
year = {Mon Feb 02 00:00:00 EST 2015},
month = {Mon Feb 02 00:00:00 EST 2015}
}