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

doi:10.1088/1674-1056/27/12/127101

Abstract

The family of ABX half-Heusler materials, also called filled-tetrahedral structures, is a special class of ternary compounds hosting a variety of material functionalities including thermoelectricity, topological insulation, magnetism, transparent 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.

Keywords: density functional theory high-throughput materials prediction half-Heusler transparent conductor

Received: 16 May 2018
Revised: 14 September 2018
Accepted manuscript online:

PACS:	71.15.Nc	(Total energy and cohesive energy calculations)
	71.20.Lp	(Intermetallic compounds)
	71.20.Ps	(Other inorganic compounds)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 11774239), the National Key Research and Development Program of China (Grant No. 2016YFB0700700), the Fund from Shenzhen Science and Technology Innovation Commission (Grant Nos. JCYJ20170412110137562, JCYJ20170818093035338, and ZDSYS201707271554071), the Natural Science Foundation of Shenzhen University (Grant No. 827-000242), the High-End Researcher Startup Funds of Shenzhen University (Grant No. 848-0000040251), and the Supporting Funds from Guangdong Province for 1000 Talents Plan (Grant No. 85639-000005).

Corresponding Authors: Xiuwen Zhang
E-mail: zhxw99@gmail.com

Cite this article:

Xiuwen Zhang(张秀文) Theoretical design of multifunctional half-Heusler materials based on first-principles calculations 2018 Chin. Phys. B 27 127101

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

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