Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation

摘要: Accurate relative energetic stabilities between the tetrahedrally coordinated (zinc-blende or wurtzite) and octahedrally (rock-salt) phases of MgO, ZnO, GaN, MnO are obtained by first-principles calculations within framework adiabatic connection fluctuation-dissipation theorem (ACFDT) with random phase approximation (RPA) to correlation energy. The RPA-ACFDT correctly recovers rock-salt structure as ground-state phase, observed experimentally, whereas previous density hybrid functional methods wrong energy ordering. Even though standard functionals give correct ordering non-transition-metal compounds, significant quantitative changes occur also for MgO ZnO. We conclude that RPA can serve an important benchmark structural preferences in polymorphic materials. present study suggests predictions open $d$-shell materials such transition metal compounds might be more prone erroneous prediction than commonly expected.