Novel stable compounds in the Mg–O system under high pressure†
Abstract
Using ab initio evolutionary simulations, we explore the entire range of possible stoichiometries for the Mg–O system at pressures of up to 850 GPa. In addition to MgO, our calculations find that two extraordinary compounds MgO2 and Mg3O2 become thermodynamically stable at 116 GPa and 500 GPa, respectively. Detailed chemical bonding analysis shows large charge transfer in all