<abstract xmlns="http://www.w3.org/1999/xhtml">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.</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.

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

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

School of Electrical Engineering and Automation, Harbin Institute of Technology, Harbin 150001, China

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

First principles calculations have been performed to investigate the structure, electronic and optical properties of Y3Fe5O12. Both the cubic and trigonal...

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

Publié en ligne: 13 mars 2015

Pages: 169 - 174

Reçu: 21 août 2014

Accepté: 30 oct. 2014

DOI: https://doi.org/10.1515/msp-2015-0015

© 2015

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.