First Principle Study of the Electronic Structure of Gd2SrAl2O7

Abstract:

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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.

Info:

Periodical:

Key Engineering Materials (Volumes 434-435)

Edited by:

Wei Pan and Jianghong Gong

Pages:

448-450

DOI:

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

Citation:

J. Feng et al., "First Principle Study of the Electronic Structure of Gd2SrAl2O7", Key Engineering Materials, Vols. 434-435, pp. 448-450, 2010

Online since:

March 2010

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Price:

$35.00

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