Prediction of optically-active transitions in type-VIII guest-free silicon clathrate Si46: A comparative study of its physical properties with type-I counterpart through first-principles
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DOI: 10.1063/1.4999985
Abstract: We have systematically studied the structural, electronic, and optical properties of two types of guest-free Si46 silicon clathrates using first-principles density-functional theory calculations. The properties are compared between two different crystal structures with the same… read more here.
Keywords: guest free; si46; type viii; silicon ... See more keywords