首页|First Principle Study of the Electronic Structure of Gd_2SrAl_2O_7

First Principle Study of the Electronic Structure of Gd_2SrAl_2O_7

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The ground state electronic structure of Gd_2SrAl_2O_7 are calculated using first principles, we found that only the Density functional theory (DFT) + U can correctly describe the Gd_2SrAl_2O_7 as a charge-transfer type insulator. Gd-O and Al-O bonds have strong covalent character and Sr-0 is a perfect ionic bond. The band gap of Gd_2SrAl_2O_7is 3.9 eV, and it is opened due the large U correction for 4f orbit.

thermal barrier coatingdensity functional theoryband structure

J. Feng、W. Pan、B. Xiao、R.F. Wu、C. L. Wan、J.C. Chen、R. Zhou

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State Key Laboratory of New Ceramics and Fine Processing, Department of Materials Science and Engineering, Tsinghua University, Beijing, 100084, China Key Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of China, Kunming University of Science and Technology, Kunming 650093.P China

State Key Laboratory of New Ceramics and Fine Processing, Department of Materials Science and Engineering, Tsinghua University, Beijing, 100084, China

Key Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of China, Kunming University of Science and Technology, Kunming 650093, P China

Key Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of China, Kunming University of Science and Technology, Kunming 650093.P China

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2010

10.4028/www.scientific.net/KEM.434-435.448

Key engineering materials

Key engineering materials

ISSN：1013-9826
年,卷(期)：2010.434/435
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