Highlights with ‘BAND’

Work functions at interfaces with BAND (video tip of the week, new tutorial)

In this video tip of the week, Ole demonstrates how easily the work function can be calculated with our periodic DFT code BAND due to the support of true 2D-periodicity. A step-by-step version of the...

Much faster vibrational spectra with Mode Refinement (video tip of the week)

In this video tip of the week, Ole demonstrates how the mode refinement in AMS can save you a lot of compute time when calculating vibrational spectra.

Density Functional Theory Study on the Catalytic Dehydrogenation of Methane on MoO3 (010) Surface

With the fluctuations in oil and gas prices, and the consequences of the COVID-19 outbreak, there is an even stronger increasing interest in transforming natural gas into value-added chemicals that have higher economical and strategic...

2D periodic DFT and hybrid DFT/DFTB – Q&A 18 September

Join the next in our series of demonstrations, tips & tricks bySCM experts. Friday 18 September Pier discusses valuable tips & tricks on running 2D periodic DFT calculations with BAND. He will discuss the relevant...

In Situ Switching of Quantum Interference in Molecular Tunneling Junctions

Conventional electronics are made up of bulk materials where the components of the system are carved out from bulk (top-down). Molecular electronics takes a different approach where electronic systems are built up atom by atom...

SiC as anode material for sodium ion batteries – a DFT study

Rechargeable sodium-ion batteries (NIB) are similar in function to the widely used lithium-ion batteries (LIB), however, NIBs are comparatively cheaper, safer and use the more abundant Na+ as charge carrier. Battery performance strongly depends on...

Excitons with a twist: 2D optoelectronics

A recent experimental and theoretical study uncovers the effect of twisting layers in van der Waals heterostructures. Exciton transport in heterobilayers of transition metal dichalcogenides (TMDCs, MXenes) is found to be modulated by the twist...

2Exciting: ITN on 2D optoelectronics

2Exciting is a new MSCA-ITN-ETN European Training Network on two-dimensional semiconductors and their optoelectronic properties – it has just been selected for funding by the EU. The consortium includes universities and small companies across 10...

New single-layer 2D Covalent Organic Framework discovered: TANG-COF

The discovery of ballistic charge transport in graphene ignited the quest for two-dimensional (2D) materials and they are now used in various applications, such as electronics and materials science. In particular, 2D π-conjugated covalent organic...

Palladium makes PVC industry greener

Poly vinyl chloride (PVC) is one of the most widely used polymers with low cost and outstanding performance, which is synthesized through free radical polymerization reaction of vinyl chloride monomer (VCM). Currently, activated carbon (AC)...