Highlights with ‘BAND’

Improving Hydrogen Evolution by Mn Doping MoS2 Nanosheets: DFT QTAIM analysis

In a recent combined experimental and theoretical paper, periodic DFT calculations and Bader’s QTAIM analysis explain, at the atomistic level, the enhancement of the performance of MoS2 2D material for the hydrogen evolution reaction (HER),...

The right band gaps for the right reason at low computational cost with a Meta-GGA

For the discovery of new materials, accurate and fast prediction of the band gap is often important. However, the density functionals that allow for the fastest calculations, LDA and GGA, systematically underestimate the band gap....

Covalent functionalization of graphene sheets for plasmid DNA delivery

To deliver genes into cells for therapeutic and experimental purposes, several methods were used, including plasmid transfection and viral vectors. Researchers are looking for better new approaches due to the limited efficacy and questionable safety...

Gas sensing properties of Fe-decorated monolayer Antimonene

In the present era, the contamination of air due to the presence of substances in the atmosphere represents a global issue. According to the World Health Organization (WHO), millions of people die every year because almost half...

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...