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HomeKey Engineering MaterialsKey Engineering Materials Vols. 434-435First Principle Study of the Electronic Structure...

First Principle Study of the Electronic Structure of Gd₂SrAl₂O₇

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Abstract:

The ground state electronic structure of Gd2SrAl2O7 are calculated using first principles, we found that only the Density functional theory (DFT) + U can correctly describe the Gd2SrAl2O7 as a charge-transfer type insulator. Gd-O and Al-O bonds have strong covalent character and Sr-O is a perfect ionic bond. The band gap of Gd2SrAl2O7is 3.9 eV, and it is opened due the large U correction for 4f orbit.

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High-Performance Ceramics VI

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Periodical:

Key Engineering Materials (Volumes 434-435)

Pages:

448-450

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.434-435.448

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Online since:

March 2010

Authors:

J. Feng, Wei Pan, B. Xiao, Rui Fen Wu, Chun Lei Wan, Jing Chao Chen, R. Zhou

Keywords:

Band Structure, Density Function Theory (DFT), Thermal Barrier Coating (TBC)

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© 2010 Trans Tech Publications Ltd. All Rights Reserved

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