A valence balanced rule for discovery of 18-electron half-Heuslers with defects

Using first-principles DFT we systematically investigate the thermodynamic stability and off-stoichiometry in 108 nominal 19-electron half-Heusler (hH) compounds. We demonstrate unambiguously that considering a cation deficiency towards the off-stoichiometric valence balanced, VEC = 18 composition i...

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Veröffentlicht in:	Energy & environmental science 2018-01, Vol.11 (6), p.148-1488
Hauptverfasser:	Anand, Shashwat, Xia, Kaiyang, Hegde, Vinay, Aydemir, Umut, Kocevski, Vancho, Zhu, Tiejun, Wolverton, Chris, Snyder, G. Jeffrey
Format:	Artikel
Sprache:	eng
Schlagworte:	Defects Electrons Energy First principles Offsets Organic chemistry Stability Stoichiometry
Online-Zugang:	Volltext
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