Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

by H Y Xiao, W J Weber, Y Zhang, S Li


Spin density distribution for Gd2Ti2O7 with ~1.64 % excitation (without relaxation) (hi-res image)
The response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations.

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Publication Citation

Scientific Reports 2015 5 (5) pp 8265
DOI: 10.1038/srep08265