Open shell transition metal oxides are usually described as Mott or charge transfer
insulators, which are often viewed as being disparate from semiconductors. Based on the …

The formation of the Schottky barrier height (SBH) is a complex problem because of the
dependence of the SBH on the atomic structure of the metal-semiconductor (MS) interface …

Contemporary theories of defects and impurities in semiconductors rely to a large extent on
supercell calculations within density-functional theory using the approximate local-density …

This paper clarifies why long-range corrected (LC) density functional theory gives orbital
energies quantitatively. First, the highest occupied molecular orbital and the lowest …

We present lattice constants, bulk moduli, and atomization energies of solids using the
correlation energy evaluated within the adiabatic connection fluctuation-dissipation …

The theoretical description of defects and impurities in semiconductors is largely based on
density functional theory (DFT) employing supercell models. The literature discussion of …

The delocalization error of popular density functional approximations (DFAs) leads to
diversified problems in present-day density functional theory calculations. For achieving a …

Acceptor-bound holes in oxides often localize asymmetrically at one out of several
equivalent oxygen ligands. Whereas Hartree-Fock (HF) theory overly favors such symmetry …

Some fundamental issues in ground-state density functional theory are discussed without
equations:(1) The standard Hohenberg− Kohn and Kohn− Sham theorems were proven for …

Electronic states with fractional spins arise in systems with large static correlation (strongly
correlated systems). Such fractional-spin states are shown to be ensembles of degenerate …