Highlights with ‘periodic DFT’

Periodic energy decomposition analysis

A periodic extension of the energy decomposition analysis (pEDA) has been implemented in BAND. The natural orbitals for chemical valence (NOCV) is also available – at the gamma-point only. With pEDA researchers can analyze in...

Single material transistor from 2D PdS2

Thomas Heine and coworkers computationally designed a logical junction made from a single material, PdS2. Uniquely, 2D transition metal dichalcogenide PdS2 is semiconducting as a monolayer (ML) while it is semimetallic as a bilayer (BL). By exploiting...

Closing the band gap in 2D semiconductors

Relativistic periodic DFT calculations show that the band gap of single-layer transition-metal dichalcogenides (MoWSeS) are reduced by high external electric fields. MoS2 and MoSe2 become metallic at fields of 6.5 V Å−1 and 4.5 V...

Relativistic effects up the voltage in batteries

In Early 2011, researchers Rajeev Ahuja, Andreas Blomqvist and Peter Larsson at Uppsala University along with Pekka Pyykkö and Patryk Zaleski-Ejgierd at the University of Helsinki published the results of an extensive computational study on...

Water adsorption on graphene influenced by silica support

A combined experimental and theoretical study of Bermudez and Robinson (US Naval Research Laboratory) has shown that, although a silica support does not influence the band structure of single-layer graphene, it does influence how water...

BAND calculations explain break-through molecular charge transport experiment

Charge transport through single-molecule junctions is dominated by image charges. This is demonstrated and explained by a combined experimental and theoretical effort from Delft (Quantum Nanoscience and Chemical Engineering departments) and the Leiden Institute of...