哈夫尼亚
铁电性
正交晶系
材料科学
凝聚态物理
极地的
极化(电化学)
结晶学
电介质
晶体结构
物理
化学
陶瓷
量子力学
光电子学
物理化学
立方氧化锆
复合材料
作者
Tran Doan Huan,Vinit Sharma,George A. Rossetti,Rampi Ramprasad
标识
DOI:10.1103/physrevb.90.064111
摘要
The question of whether one can systematically identify (previously unknown) ferroelectric phases of a given material is addressed, taking hafnia $({\mathrm{HfO}}_{2})$ 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 $Pca{2}_{1}$ and $Pmn{2}_{1}$ 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.
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