Electronic structures and mechanical properties of iron borides from first principles

Abstract The structural properties, mechanical behaviors and electronic structures of FeB 4 and FeB 2 have been studied systematically by first-principles calculations considering the strong correlation effect. Our results show that FeB 4 is incompressible and hard, but the recently reported superhard feature [Phys. Rev. Lett. 111 (2013) 157002] is not supported by the present calculations. Interestingly, we find that FeB 2 rivals FeB 4 in hardness. By analyzing their crystal geometries, band structures and density of states, we elucidate the underlying origins of the related physical properties.

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