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- W2503510411 abstract "The performance of semiconductors highly depends on their crystal structures, and most semiconductors have more than one kind of crystal structure. In our previous work, Sn(II)2Sb(V)2O7 with cubic-phase pyrochlore A2B2O7 structure was successfully prepared by an ion-exchange process. However, in many other cubic-phase pyrochlore A2B2O7 semiconductors, A3 +/B4 + was another possible combination. In this work, a novel structure of cubic-phase pyrochlore A2B2O7 antimony tin oxide, Sb(III)2Sn(IV)2O7, was successfully predicted by first-principles calculations, which were started from the chemical compositions of Sn2Sb2O7. The structures and electronic properties of Sn(II)2Sb(V)2O7 and Sb(III)2Sn(IV)2O7 were then analyzed by combining first-principles calculations with particle swarm optimization algorithm and Bader charge analysis. It was indicated that compared with cubic-phase pyrochlore tin antimonate Sn(II)2Sb(V)2O7, cubic-phase pyrochlore antimony stannate Sb(III)2Sn(IV)2O7 was more stable due to the lower total energy, thus predicting the possible structural transformation from metastable Sn(II)2Sb(V)2O7 to Sb(III)2Sn(IV)2O7. Furthermore, delta-sol calculations showed that the band gap of Sb(III)2Sn(IV)2O7 was larger than that of Sn(II)2Sb(V)2O7. The above results of theoretical calculations were validated by the successful preparation of the predicted Sb(III)2Sn(IV)2O7 via annealing treatment on Sn(II)2Sb(V)2O7, and by the instrumental characterizations (X-ray diffraction patterns, X-ray photoelectron spectra, and UV–Vis spectra) on the two structures." @default.
- W2503510411 created "2016-08-23" @default.
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- W2503510411 date "2016-11-01" @default.
- W2503510411 modified "2023-10-05" @default.
- W2503510411 title "Novel cubic-phase pyrochlore Sb(III)2Sn(IV)2O7 transformed from Sn(II)2Sb(V)2O7: First-principles calculation-based prediction and experimental evidence" @default.
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- W2503510411 doi "https://doi.org/10.1016/j.matdes.2016.07.141" @default.
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