The search for earth-abundant materials that can be used in solar water splitting cells
remains an important goal for affordable and environmentally friendly methods for energy …

We examine the performance of hybrid (HF-DFT) exchange functionals within Density
Functional Theory (DFT) in describing the properties of crystalline solids. Recent …

In this work we reexamine the LDA+ U method of Anisimov and co-workers in the framework
of a plane-wave pseudopotential approach. A simplified rotational-invariant formulation is …

Rhombohedral α− Fe 2 O 3 has been studied by using density-functional theory (DFT) and
the generalized gradient approximation (GGA). For the chosen supercell all possible …

For the treatment of strongly correlated electrons, the corresponding Hartree-Fock exchange
energy is used instead of the local density approximation (LDA) or generalized gradient …

The electronic structure of the monoclinic structure of Fe 3 O 4 is studied using both the local
density approximation (LDA) and the LDA+U. The LDA gives only a small charge …

The metal–insulator transition in correlated electron systems, where electron states
transform from itinerant to localized, has been one of the central themes of condensed …

By first-principles calculations, we present a doping-dependent phase diagram of the
LaOMAs (M= V–Cu) family. It is characterized as a antiferromagnetic semiconductor around …

Abstract Double perovskites Sr 2 Fe MO 6 (M= Mo and Re) exhibit significant colossal
magnetoresistance even at room temperature due to the high Curie temperatures (419 and …

The ground state properties of MnO are investigated using the plane wave based projector
augmented wave technique and the so-called” parameter-free” hybrid functional approach …