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Xiuwen Zhang, Liping Yu, Andriy Zakutayev and Alex Zunger Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures Advanced Functional Materials 22

Version of Record online: 3 FEB 2012 | DOI: 10.1002/adfm.201102546

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First-principles thermodynamics is used to determine the lowest-energy structures and stability with respect to decomposition of 488 hypothetical ABX Half-Heusler compounds from the groups I-I-VI, I-II-V, I-III-IV, II-II-IV and it is found that 235 are unstable against decomposition and 18 are too close to determine. 235 other unreported (UR) compounds are predicted to be new stable phases. The electronic structures of these predicted new compounds are evaluated, seeking potential new material functionalities.

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