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Advances in Condensed Matter Physics
Volume 2013 (2013), Article ID 675410, 8 pages
http://dx.doi.org/10.1155/2013/675410
Research Article

Electronic Structure Calculations of A2Ti2O7 (A = Dy, Ho, and Y)

School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China

Received 8 July 2013; Accepted 30 July 2013

Academic Editor: Liang Qiao

Copyright © 2013 H. Y. Xiao. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Ab initio calculations have been performed on titanate pyrochlores A2Ti2O7 (A = Dy, Ho, and Y) to investigate their electronic structures. The generalized gradient approximation (GGA) + formalism has been used to correct the strong onsite Coulomb repulsion between the localized 4f electrons. The effects of effective values on the structural and electronic properties of A2Ti2O7 (A = Dy, Ho, and Y) have been discussed. It is shown that Dy2Ti2O7 and Ho2Ti2O7 exhibit different electronic structures from Y2Ti2O7. The strong interaction between Dy and Ho 4f electrons and O 2p orbitals may increase the covalency of and bonds and decrease their irradiation resistance.