Paper Title:
First Principle Study of the Electronic Structure of Gd2SrAl2O7
  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.

  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, W. Pan, B. Xiao, R. F. Wu, C. L. Wan, J. C. Chen, R. Zhou, "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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