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Based on the first-principles calculations, we have systematically investigated the structural stability, mechanical, electronic and bonding properties of TMB 2  (TM = Y, Sc, Ti) under pressure for the first time. The results show that these TMB 2  (TM = Y, Sc, Ti) compounds are structurally and mechanically stable from 0 to 100 GPa. The order of hardness from high to low is TiB 2  &gt; ScB 2  &gt; YB 2 . Both TiB 2  and ScB 2  belong to the type of superhard materials at 0 GPa, but YB 2  is not. These materials soften with pressure increasing, especially for ScB 2 , which changed from superhard to hard material at about 80 GPa. The Pugh and Poisson ratio indicated that they all have a brittle behaviour under pressure, and YB 2  is more prone to ductility than ScB 2  and TiB 2 . The bond calculation indicates that all bond lengths decrease monotonously under pressure, and the TM–B bond is more sensitive to pressure. The relationship of bond lengths for TM–B and B–B are YB 2  &gt; ScB 2  &gt; TiB 2  at the same pressure, which suggests that the shorter bonds may lead to a stronger interaction between atoms. Finally, the effects of pressure on the electronic properties are also investigated in detail.

Structural, mechanical, electronic and bonding properties of TMB 2 (TM = Y, Sc, Ti) under pressure: a DFT investigation