Theoretical design of multifunctional half-Heusler materials based on first-principles calculations

• 来源期刊: 中国物理B（英文版）
• 关键词: density functional theory high-throughput materials prediction half-Heusler transparent conduc-tor
• 年，卷（期）: 2018,（12）
• 页码范围: 1-9
• 页数: 9页
• 语种: 英文
• DOI: 10.1088/1674-1056/27/12/127101

摘要

The family of ABX half-Heusler materials, also called filled-tetrahedral structures, is a special class of ternary com-pounds hosting a variety of material functionalities including thermoelectricity, topological insulation, magnetism, trans-parent conductivity and superconductivity. This class of compounds can be derived from two substitution approaches, i.e., from Heusler materials by removing a portion of atoms forming ordered vacancies thus becoming half-Heusler, or from tetrahedral zinc blende compounds by adding atoms on the interstitial sites thus become filled-tetrahedral structures. In this paper, we briefly review the substitution approaches for material design along with their application in the design of half-Heusler compounds;then we will review the high-throughput search of new half-Heusler filled-tetrahedral structures and the study of their physical properties and functionalities.