Recent experimental synthesis of ambient-stable MoSi 2 N 4 monolayer has garnered
enormous research interest. The intercalation morphology of MoSi 2 N 4—composed of a …

We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

The critical challenges of the energy crisis and environmental degradation promote
innovative approaches for energy conversion. Semiconductor‐based photocatalytic …

Stacking of two-dimensional (2D) materials has emerged as a facile strategy for realising
exotic quantum states of matter and engineering electronic properties. Yet, developments …

The sustainable development of next‐generation device technology is paramount in the face
of climate change and the looming energy crisis. Tremendous effort is made in the discovery …

Engineering the valley index is essential and highly sought for valley physics, but currently, it
is exclusively based on the paradigm of the challenging ferrovalley with spin-orientation …

The intrinsic anisotropy of NbSe2 provides a favorable prerequisite of second harmonic
generation (SHG) and rich possibilities for tailoring its nonlinear optical (NLO) properties …

Wurtzite-type ferroelectrics have drawn increasing attention due to the promise of better
performance and integration than traditional oxide ferroelectrics with semiconductors such …

Low-energy compute-in-memory architectures promise to reduce the energy demand for
computation and data storage. Wurtzite-type ferroelectrics are promising options for both …

Ferroelectrics are a class of polar and switchable functional materials with diverse
applications, from microelectronics to energy conversion. Computational searches for new …