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Electron-density analyses of tetragonal and cubic 0.4 PbTiO3-0.6 BiFeO3 (PTBF) have indicated that the (Bi,Pb)-O bond in tetragonal PTBF exhibits strong covalency compared with that in cubic phase. Compared with Pb−O, the Bi−O exhibits stronger covalency, which would be a key factor of extremely large tetragonality and high TC of PTBF.
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Yashima et al. (2011) studied this question.
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