
The local-density and generalized gradient approximations (LDA and GGA) to density functional theory (DFT) exhibit incomplete error cancellation when energy differences are taken between chemically dissimilar systems. This energy inconsistency is manifested, e.g., in the tendency to underestimate the heat (enthalpy) of formation of semiconducting and insulating compounds in LDA and, even more so, in GGA. Considering a set of 61 compounds that can be formed from 14 elements (cations: Cu, Mg, Ca, Zn, Cd, Al, Ga, and In; anions: N, P, As, O, S, and Se), optimized elemental reference energies are determined by least-squares error minimization of an overdetermined set of linear equations. These elemental energies are ``optimally consistent'' with the DFT energies of the semiconductor compounds and imply corrections of up to 1 eV compared to the respective LDA or GGA energies. While these ``corrections'' are not to be understood to yield the correct absolute total energies of the elements, they are proposed to give appropriate bounds for the chemical potentials for thermodynamic processes in semiconductors and insulators, such as, e.g., defect formation, surface reconstruction, or catalytic processes. The present model allows to evaluate thermodynamic processes using DFT energy differences taken only between systems that are expected to show good error cancellation.
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 120 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Top 1% | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Top 1% | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |
