High-pressure phase transitions of Mg2Ge and Mg2Sn: First-principles calculations

Abstract

Phase transitions of the anti-fluorite compounds Mg2Ge and Mg2Sn under high pressure were investigated using the first-principles plane-wave method within the pseudopotential and generalized gradient approximations. The calculated results show that Mg2Ge and Mg2Sn undergo two first-order phase transitions at high pressure and the sequence of the pressure-induced phase transitions is from the anti-fluorite to the anti-cotunnite, and then to the Ni2In-type structure. The high pressure behaviors of Mg2Ge and Mg2Sn are similar to Mg2Si and the isostructural alkali-metal oxide Li2O. Moreover, the electronic and optical properties of both the anti-fluorite and the high-pressure phases are presented.