Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA.
Phys Rev Lett. 2012 Jul 20;109(3):037602. doi: 10.1103/PhysRevLett.109.037602. Epub 2012 Jul 18.
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.
我们采用第一性原理的理性设计方法，证明了半导体半赫斯勒化合物作为一类以前未被认识的压电材料的潜力。我们对大量化合物进行了高通量扫描，测试其绝缘性质，并计算其结构、介电和压电性能。我们的研究结果为该类高性能材料的实验实现和特性研究提供了指导，这些材料可能适用于实际应用。
