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Materials Science-Poland

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First principles study of structure, electronic and optical properties of Y3Fe5O12 in cubic and trigonal phases

Shen Tao
  • Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin 150080, China
  • College of Applied Sciences, Harbin University of Science and Technology, Harbin 150080, China
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/ Hu Chao
  • College of Applied Sciences, Harbin University of Science and Technology, Harbin 150080, China
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/ Dai Hailong
  • College of Applied Sciences, Harbin University of Science and Technology, Harbin 150080, China
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/ Yang Wenlong
  • College of Applied Sciences, Harbin University of Science and Technology, Harbin 150080, China
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/ Liu Hongchen
  • School of Electrical Engineering and Automation, Harbin Institute of Technology, Harbin 150001, China
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/ Wei Xinlao
  • Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin 150080, China
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Published Online: 2015-03-13 | DOI: https://doi.org/10.1515/msp-2015-0015

Abstract

First principles calculations have been performed to investigate the structure, electronic and optical properties of Y3Fe5O12. Both the cubic and trigonal phases have been considered in our calculation. The calculated structural parameters are slightly larger than the experimental values. The band structures show that Y3Fe5O12 in cubic and trigonal phases have direct band gaps of 0.65 and 0.17 eV. The calculations of dielectric function, absorption, extinction coefficient, refractive index, energy loss function and reflectivity are presented.

Keywords : Y3Fe5O12; first principles; electronic structure; optical properties

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About the article

Received: 2014-08-21

Accepted: 2014-10-30

Published Online: 2015-03-13

Published in Print: 2015-03-01


Citation Information: Materials Science-Poland, Volume 33, Issue 1, Pages 169–174, ISSN (Online) 2083-134X, DOI: https://doi.org/10.1515/msp-2015-0015.

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© 2015. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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