First-principles study of disordering tendencies in Gd₂B₂O₇ (B= Ti, Sn, Zr) compounds

This paper performs the density functional theory calculations to obtain some factors influencing the response of pyrochlores Gd₂B₂O₇ (B= Ti, Sn, Zr) to ion irradiation-induced amorphization. The 48f oxygen position parameter x, cohesive energy, bond type and defect-formation energy are discussed. The results show that parameter x can be used to indicate the disordering tendencies within a given pyrochlore family. Bond type, cohesive energy and defect-formation energies can be used to explain some experimental observations, but they are not determined exclusively by radiation ''resistance'' for a different pyrochlore family.