Half-Heusler Semiconductors as Piezoelectrics

被引:193
作者
Roy, Anindya [1 ]
Bennett, Joseph W. [1 ]
Rabe, Karin M. [1 ]
Vanderbilt, David [1 ]
机构
[1] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
关键词
FUNCTIONAL PERTURBATION-THEORY; CRYSTAL-STRUCTURE; PSEUDOPOTENTIALS; 1ST-PRINCIPLES;
D O I
10.1103/PhysRevLett.109.037602
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We use a first-principles rational-design approach to demonstrate the potential of semiconducting half-Heusler compounds as a previously unrecognized class of piezoelectric materials. We perform a high-throughput scan of a large number of compounds, testing for insulating character and calculating structural, dielectric, and piezoelectric properties. Our results provide guidance for the experimental realization and characterization of high-performance materials in this class that may be suitable for practical applications.
引用
收藏
页数:5
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