Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba8AlxSi46–x and Sr8AlxSi46–x
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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… read more here.
Keywords: ground; ba8alxsi46 sr8alxsi46; electronic properties; state configurations ... See more keywords