Abstract
The structure and formation energies of cation antisite defects for a series of stannate pyrochlores A2Sn2O7 (A = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Lu, and Y) and titanate pyrochlores A2Ti2O7 (A = La, Sm, Gd, Tb, Dy, Ho, Er, Lu, and Y) have been systematically investigated using the first-principles total energy calculations. The calculated results reveal that the lattice parameters increase and the oxygen positional parameters decrease with increasing ionic radii of the lanthanides in the stannate and titanate pyrochlore compounds, respectively. The results suggest that cation antisite defects in pyrochlore play an important role in determining their radiation-resistant properties. The present studies indicate formation energies of cation antisite defects are not simple functions of ionic radius, radius ratio, lattice parameters, and the oxygen positional parameters.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
