Determination of the structure of the high-pressure phase of AuAl2 with the help of first-principles calculations

摘要

The high-pressure structural phase transition in AuAl2 is studied using first-principles density functional theory. Our theoretical results predict a structural phase transition at similar to 18.7 GPa and the high-pressure phase is identified to be a primitive orthorhombic structure. In addition, our electronic structure calculations rationalize the observed variation of electrical resistance with pressure.