外延应变PbZrO3的反铁电性和铁电性的第一性原理研究
Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3 from first principles
摘要：
密度泛函计算进行研究的PbZrO 3的外延应变的效果。我们发现在实验可获得的外延应变的整个范围内，外延应变极性R3 c和非极性Pbam结构之间的能量差非常小，为-3% < η<4%。虽然铁电性有利于所有的压缩应变，拉伸应变之间的非极性基态和替代极性相产生一个强大的反铁电基态的小能量差。在薄膜中观察到的铁电性和反铁电性的共存归因于应变和退极化场效应的组合。
英文摘要：
Density functional calculations are performed to study the effect of epitaxial strain on PbZrO3. We find a remarkably small energy difference between the epitaxially strained polar R3c and nonpolar Pbam structures over the full range of experimentally accessible epitaxial strains -3% < η< 4%. While ferroelectricity is favored for all compressive strains, for tensile strains the small energy difference between the nonpolar ground state and the alternative polar phase yields a robust antiferroelectric ground state. The coexistence of ferroelectricity and antiferroelectricity observed in thin films is attributed to a combination of strain and depolarization field effects.
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