Abstract:Using first-principles calculations, we investigate the structural and vibrational properties of PbZrO 3 . Starting from the high-symmetry cubic perovskite phase, for which the phonon dispersion curves are reported to have many unstable branches, we identify some key intrinsic characteristics allowing the prediction of materials with the propensity of developing an antiferroelectric behavior. We confirm the key role that R antiferrodistortive modes play in condensing the observed antiferroelectric phase, via a… Show more
“…This figure illustrates many possible structures, and two dominant ones are Pbamsymmetric AFE phase and R3c-symmetric FE phase. For these two phases, the ab-initio calculations yield very similar energies [74].…”
Section: Mechanisms Of Antiferroelectricitymentioning
confidence: 84%
“…(d) Relative energies of variously distorted virtual structures of PbZrO 3 crystal. Reproduced with permission from [74].…”
Section: Mechanisms Of Antiferroelectricitymentioning
confidence: 99%
“…With selection of different but dominant soft-mode combinations in AFE, one can obtain different structure symmetries as summarized in Fig. 2d by generalized gradient approximation method [74]. This figure illustrates many possible structures, and two dominant ones are Pbamsymmetric AFE phase and R3c-symmetric FE phase.…”
Section: Mechanisms Of Antiferroelectricitymentioning
“…This figure illustrates many possible structures, and two dominant ones are Pbamsymmetric AFE phase and R3c-symmetric FE phase. For these two phases, the ab-initio calculations yield very similar energies [74].…”
Section: Mechanisms Of Antiferroelectricitymentioning
confidence: 84%
“…(d) Relative energies of variously distorted virtual structures of PbZrO 3 crystal. Reproduced with permission from [74].…”
Section: Mechanisms Of Antiferroelectricitymentioning
confidence: 99%
“…With selection of different but dominant soft-mode combinations in AFE, one can obtain different structure symmetries as summarized in Fig. 2d by generalized gradient approximation method [74]. This figure illustrates many possible structures, and two dominant ones are Pbamsymmetric AFE phase and R3c-symmetric FE phase.…”
Section: Mechanisms Of Antiferroelectricitymentioning
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