Ferroelectricity at the extreme thickness limit in the archetypal antiferroelectric PbZrO3

被引:0
|
作者
Maity, Nikhilesh [1 ]
Haddad, Milan [2 ]
Bassiri-Gharb, Nazanin [3 ]
Kumar, Amit [4 ]
Jones, Lewys [5 ,6 ]
Lisenkov, Sergey [1 ]
Ponomareva, Inna [1 ]
机构
[1] Univ S Florida, Dept Phys, Tampa, FL 33620 USA
[2] Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA USA
[3] Georgia Inst Technol, GW Woodruff Sch Mech Engn, Atlanta, GA USA
[4] Queens Univ Belfast, Ctr Quantum Mat & Technol, Sch Math & Phys, Belfast, North Ireland
[5] Trinity Coll Dublin, Sch Phys, Dublin, Ireland
[6] Ctr Res Adapt Nanostruct & Nanodevices CRANN, Adv Microscopy Lab, Dublin, Ireland
基金
美国国家科学基金会;
关键词
TOTAL-ENERGY CALCULATIONS; PHASE-TRANSITIONS; POLARIZATION;
D O I
10.1038/s41524-025-01520-w
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Size-driven transition of aNote, that the phasesn antiferroelectric into a polar ferroelectric or ferrielectric state is a strongly debated issue from both experimental and theoretical perspectives. While critical thickness limits for such transitions have been explored, a bottom-up approach in the ultrathin limit considering few atomic layers could provide insight into the mechanism of stabilization of the polar phases over the antipolar phase seen in bulk PbZrO3. Here, we use first-principles density functional theory to predict the stability of polar phases in Pt/PbZrO3/Pt nanocapacitors. In a few atomic layer thick slabs of PbZrO3 sandwiched between Pt electrodes, we find that the polar phase originating from the well established R3c phase of bulk PbZrO3 is energetically favorable over the antipolar phase originating from the Pbam phase of bulk PbZrO3. The famous triple-well potential of antiferroelectric PbZrO3 is modified in the nanocapacitor limit in such a way as to swap the positions of the global and local minima, stabilizing the polar phase relative to the antipolar one. The size effect is decomposed into the contributions from dimensionality reduction, surface charge screening, and interfacial relaxation, which reveals that it is the creation of well-compensated interfaces that stabilizes the polar phases over the antipolar ones in nanoscale PbZrO3.
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页数:6
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