First-principles calculations have been carried out to study the electronic properties of A2Ti2O7 (A=Sm, Gd, Er) pyrochlores. It was found that f electrons have negligible effect on the structural and energetic properties, but have significant effect on the electronic properties. Density of state analysis shows that A-site 4f electrons do take part in the chemical bonding. Also, we found that bond is less covalent than and bonds, while bond in Gd2Ti2O7 is more covalent. It was proposed that for A2Ti2O7 (A = Sm, Gd, Er) pyrochlores, bonds may play more significant role in determining their radiation resistance to amorphization.
Revised: January 27, 2009 |
Published: October 1, 2008
Citation
Xiao H.Y., X.T. Zu, F. Gao, and W.J. Weber. 2008.First-principles study of energetic and electronic properties of A2Ti2O7 (A=Sm, Gd, Er) pyrochlore.Journal of Applied Physics 104, no. 7:Art. No. 073503.PNNL-SA-61987.doi:10.1063/1.2986156