Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2
Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2
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DOI：
10.1103/physrevlett.108.116403
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发表时间：
2012-03-14
影响因子：
8.6
通讯作者：
Zunger, Alex
中科院分区：
文献类型：
--
作者：
McKenna, Keith P.;Wolf, Matthew J.;Zunger, Alex
我们证明了三维（3D）二元单斜氧化物HfO2和ZrO2表现出准二维极化子定位和导电性，这是由于这些材料中两个氧亚晶格的配位差异很小。二维大极化子向零维小极化子态的跃迁需要克服一个小的能垒。这些结果证明了晶格结构中的微小不对称性如何决定极化子局域化的定性特征，并显著拓宽了准二维极化子体系的研究领域。
We demonstrate that the three-dimensional (3D) binary monoclinic oxides HfO2 and ZrO2 exhibit quasi-2D polaron localization and conductivity, which results from a small difference in the coordination of two oxygen sublattices in these materials. The transition between a 2D large polaron into a zero-dimensional small polaron state requires overcoming a small energetic barrier. These results demonstrate how a small asymmetry in the lattice structure can determine the qualitative character of polaron localization and significantly broaden the realm of quasi-2D polaron systems.