We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

Abstract Two‐photon absorption (2PA) is a nonlinear optical (NLO) effect that typically
occurs in a conventional semiconductor whose bandgap is larger than the energy of one …

Van der Waals (vdW) magnets both allow exploration of fundamental 2D physics and offer a
route toward exploiting magnetism in next generation information technology, but vdW …

Exploring novel photoelectric functional materials via chemical substitution-oriented design
is an effective strategy, which can be expanded to the discovery of high-performance UV …

Li-ion batteries have become essential in energy storage, with demand rising steadily.
Cathodes, crucial for determining capacity and voltage, face challenges like degradation in …

Discovering new nonlinear optical (NLO) materials that require an optimization between
multiple properties is a time-consuming and high-cost process. To speed up material …

Understanding a material's electronic structure is crucial to the development of many
functional devices from semiconductors to solar cells and Li-ion batteries. A material's …

Birefringent crystals with significant optical anisotropy have played a pivotal role in laser
technology and scientific research by modulating and controlling light polarization. In this …

Owing to wide infrared (IR) transparency ranges, high laser damage thresholds, and being
easy to grow in open air, germanates are emerging as promising mid-infrared (mid-IR) …

One of the keys behind the success of modern semiconductor technology has been the ion
implantation of silicon, which allows its electronic properties to be tailored. For similar …