Theoretical design of multifunctional half-Heusler materials based on first-principles calculations<xref rid="cpb_27_12_127101fn1" ref-type="fn">*</xref> <fn id="cpb_27_12_127101fn1"> <label>*</label> <p>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).</p> </fn>

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

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).

Zhang Xiuwen^†

(color online) ABX compounds with 18-valence electrons. Elements A are in green, B in blue and X in red. Check mark, previously reported compounds; plus sign, unreported and predicted here to be stable; minus sign, unreported and predicted here to be unstable. Green background indicates the predicted p-type transparent conductor; red background indicates the predicted topological semimetals.^[84]