Orthorhombic A BC Semiconductors as Antiferroelectrics
Orthorhombic A BC Semiconductors as Antiferroelectrics
复制标题
DOI：
10.1103/physrevlett.110.017603
复制
发表时间：
2013-01-04
影响因子：
8.6
通讯作者：
Vanderbilt, David
中科院分区：
文献类型：
--
作者：
Bennett, Joseph W.;Garrity, Kevin F.;Vanderbilt, David
我们使用第一原理有理设计方法来识别Pnma MgSrSi结构类型中一类以前未被识别的反铁电材料。这种结构类型可以用非极性P6(3)/MMC ZrBeSi结构类型的反极性失真来描述，我们发现这种结构类型的许多成员在能量上与相关的极性P6(3)MC LiGaGe结构类型接近，其中包括许多我们预测的铁电成员。我们重点介绍了已知的ABC组合，其中这种能量差可与PbZrO_3的反铁电-铁电转换势垒相媲美。我们计算了所有三种结构类型的结构参数和相对能量，包括已报道的和迄今假设的这一类代表。我们的结果为高性能材料的实验实现和进一步研究提供了指导。DOI：10.1103/PhysRevLett.110.017603
We use a first-principles rational-design approach to identify a previously unrecognized class of antiferroelectric materials in the Pnma MgSrSi structure type. The MgSrSi structure type can be described in terms of antipolar distortions of the nonpolar P6(3)/mmc ZrBeSi structure type, and we find many members of this structure type are close in energy to the related polar P6(3)mc LiGaGe structure type, which includes many members we predict to be ferroelectric. We highlight known ABC combinations in which this energy difference is comparable to the antiferroelectric-ferroelectric switching barrier of PbZrO3. We calculate structural parameters and relative energies for all three structure types, both for reported and as-yet hypothetical representatives of this class. Our results provide guidance for the experimental realization and further investigation of high-performance materials suitable for practical applications. DOI: 10.1103/PhysRevLett.110.017603