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).
(color online) Formation energy of the dominant defects versus parametric Fermi level in ZrNiSn from hybrid functional calculations. Main panel: positively charged electron–donor defects shown in red and negatively charged electron–acceptor defects shown in blue; their charge states denoted in numbers and their charge transition levels shown in open circles. The Fermi level, VBM and CBM variables are denoted by EF, EV, and EC, respectively. The inset shows the allowed chemical stability region, whereas the red circle shows the specific chemical condition used for the current formation energy versus EF calculations. The small vertical arrows indicate the position of the equilibrium Fermi level at growth condition of 850 °C (Figure adapted from Ref. [
