Antiferroelectricity in thin-film ZrO2 from first principles

被引：237

作者：

Reyes-Lillo, Sebastian E. ^{[1
]}

Garrity, Kevin F. ^{[1
]}

Rabe, Karin M. ^{[1
]}

机构：

[1] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

来源：

PHYSICAL REVIEW B | 2014年 / 90卷 / 14期

关键词：

STABILIZED ZIRCONIA; PHASE-TRANSITION; HFO2; FERROELECTRICITY; DIELECTRICS; CERAMICS; SYSTEM; MEMORY;

D O I：

10.1103/PhysRevB.90.140103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density-functional calculations are performed to investigate the experimentally reported field-induced phase transition in thin-film ZrO2 [J. Muller et al., Nano Lett. 12, 4318 (2012)]. We find a small energy difference of similar to 1 meV/f.u. between the nonpolar tetragonal and polar orthorhombic structures, characteristic of antiferroelectricity. The requisite first-order transition between the two phases, which atypically for antiferroelectrics have a group-subgroup relation, results from coupling to other zone-boundary modes, as we show with a Landau-Devonshire model. Tetragonal ZrO2 is thus established as a lead-free antiferroelectric with excellent dielectric properties and compatibility with silicon. In addition, we demonstrate that a ferroelectric phase of ZrO2 can be stabilized through epitaxial strain, and suggest an alternative stabilization mechanism through continuous substitution of Zr by Hf.

引用

页数：5

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