Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

Despite the great success that theoretical approaches based on density functional theory have in describing properties of solid compounds, accurate predictions of the enthalpies of formation ($\ensuremath{\Delta}{H}_{f}$) of insulating and semiconducting solids still remain a challenge. This is mainly due to incomplete error cancellation when computing the total energy differences between the compound total energy and the total energies of its elemental constituents. In this paper we present an approach based on GGA $+$ $U$ calculations, including the spin-orbit coupling, which involves fitted elemental-phase reference energies (FERE) and which significantly improves the error cancellation resulting in…

• UD
  U.S. Department of Energy