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Published in 2017 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.6b05027
Abstract: The structural and electronic properties of the clathrate compounds Ba8AlxSi46–x and Sr8AlxSi46–x are studied from first-principles, considering an Al content x between 6 and 16. Due to the large number of possible substitutional configurations, we…
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Keywords:
ground;
ba8alxsi46 sr8alxsi46;
electronic properties;
state configurations ... See more keywords