Origin of the c-axis ultraincompressibility of Mo2GaC above about 15 GPa from first principles

The mechanical properties and structural evolution of Mo2GaC are calculated by first-principles under pressure. Our results unexpectedly found that the c axis is always stiffer than a axis within 0–100 GPa. An ultraincompressibility of c axis within 15–60 GPa is observed, with a contraction of about 0.2 A, slightly larger than that of a axis (0.14 A). The abnormal expansion of c axis and the fast decrease in a axis above about 15 GPa and 70 GPa failed to induce the structural instability, whereas such behavior caused the elastic softening in many mechanical quantities. The shrinkage anomaly of c axis is closely reflected by the internal coordinate (u) shift of Mo atom as it shows three different slopes within 0–15 GPa, 20–60 GPa, and 70–100 GPa, respectively. The longest Mo-Mo bond is responsible for the unusual shrinkage of c-axis under pressure as they experience nearly identical pressure dependences, whereas the a axis presents certain response with the variation of C-Mo bond particularly at 70 GPa. Th...