Deep recombination centers inCu2ZnSnSe4revealed by screened-exchange hybrid density functional theory

A-centers in silicon studied with hybrid density functional theory

Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory

A hybrid theory which combines the full nonlocal “exact” exchange interaction with the local spindensity approximation of density-functional theory is shown to lead to marked improvement in the description of antiferromagnetically coupled systems. Semiquantitative agreement with experiment is found for the magnitude of the coupling constant in La2CuO4, KNiF3, and K2NiF4. The magnitude of the un...

Impact ionization in GaAs: a screened exchange density functional approach

Results are presented of a fully ab-initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened– exchange formalism and the highly precise all-electron full-potential linearized augmented plane wave (FLAPW) method. The calculated impact ionization rates show a marked orientation dependence in k space, indicating the strong restrictions ...

Investigation of Nickle nanoclusters properties by density functional theory

Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...

Screened hybrid density functionals applied to solids.

Hybrid Fock exchange/density functional theory functionals have shown to be very successful in describing a wide range of molecular properties. For periodic systems, however, the long-range nature of the Fock exchange interaction and the resultant large computational requirements present a major drawback. This is especially true for metallic systems, which require a dense Brillouin zone samplin...