Neutral defects in SrTiO3studied with screened hybrid density functional theory

Density Functional Theory Studies of Defects in the (5,5) Silicon Nanotube

We have performed density functional theory (DFT) calculations to investigate the properties of defect in arepresentative armchair model of silicon nanotubes (SiNTs). To this aim, the structures of pristine and defective(5,5) SiNTs have been optimized and the properties such as bond lengths, total energies, binding energies,.formation energies, gap energies, and dipole moments have been evaluat...

A-centers in silicon studied with hybrid density functional theory

Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems.

The electronic properties and the function of hybrid inorganic-organic systems (HIOS) are intimately linked to their interface geometry. Here we show that the inclusion of the many-body collective response of the substrate electrons inside the inorganic bulk enables us to reliably predict the HIOS geometries and energies. This is achieved by the combination of dispersion-corrected density-funct...

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...

Native defects in hybrid C/BN nanostructures by density functional theory calculations

First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show that defects form preferentially at the interfaces between graphene and BN domains rather than in the middle of these domains, and that substitutional defects d...