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) Histogram showing absolute errors of the GGA (upper part) and of the FERE approach (lower part) in reproducing measured enthalpies of formation for 45 binary pnictides and chalcogenides containing 3d transition metals. Dashed lines represent the mean absolute error of the two methods corresponding to the full set of 252 binary compounds (Figure adapted from Ref. [90]).