Pathways towards ferroelectricity in hafnia

被引：386

作者：

Huan, Tran Doan ^{[1
]}

Sharma, Vinit

Rossetti, George A., Jr.

Ramprasad, Rampi

机构：

[1] Univ Connecticut, Dept Mat Sci & Engn, Storrs, CT 06269 USA

来源：

PHYSICAL REVIEW B | 2014年 / 90卷 / 06期

关键词：

VOLUME CHANGES; HIGH-PRESSURE; PHASE; POLARIZATION; ZIRCONIA; SEARCH; HFO2; ZRO2;

D O I：

10.1103/PhysRevB.90.064111

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The question of whether one can systematically identify (previously unknown) ferroelectric phases of a given material is addressed, taking hafnia (HfO2) as an example. Low free energy phases at various pressures and temperatures are identified using a first-principles based structure search algorithm. Ferroelectric phases are then recognized by exploiting group theoretical principles for the symmetry-allowed displacive transitions between nonpolar and polar phases. Two orthorhombic polar phases occurring in space groups Pca2(1) and Pmn2(1) are singled out as the most viable ferroelectric phases of hafnia, as they display low free energies (relative to known nonpolar phases), and substantial switchable spontaneous electric polarization. These results provide an explanation for the recently observed surprising ferroelectric behavior of hafnia, and reveal pathways for stabilizing ferroelectric phases of hafnia as well as other compounds.

引用

页数：5

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