A comparative first-principles study on the physical properties of Gd2Zr2O7 weberite and pyrochlore

Abstract

A comparative analysis of the physical properties of Gd₂Zr₂O₇ weberite and pyrochlore is conducted using first-principles methods. The structural characteristics of Gd₂Zr₂O₇ pyrochlore and weberite are examined at the atomic site, local coordination, and lattice parameter levels. The findings from ab initio molecular dynamics simulations and experimental data confirm the existence and stability of the Gd₂Zr₂O₇ weberite structure at 300 K. The formation of cation antisite defects is calculated to be more facile in the weberite lattice compared to pyrochlore. The formation energy of vacancy defects is strongly correlated to the distinct defect configurations. The calculations further highlight that Gd₂Zr₂O₇ weberite exhibits mechanical properties comparable to pyrochlore. The insulating nature, chemical bonding characteristics, and charge states of individual atoms in weberite and pyrochlore are elucidated through analysis of the partial density of states and Bader charges.