First-principles study of the electronic and optical properties of a new metallic MoAlB

Abstract

The structural, elastic, electronic and optical properties of MoAlB were investigated by first-principles calculations. The hardness of MoAlB is 12.71 GPa, which is relatively softer and easily machinable compared to the other borides. The analysis of the band structure and density (DOS) of states indicates that MoAlB has a metallic nature. The analysis of… (More)
DOI: 10.1038/srep39790

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