Crystal structure prediction is a long-standing challenge in the physical sciences. In recent
years, much practical success has been had by framing it as a global optimization problem …

The need to develop new energy storage technology has led to deeper investigation into
materials science to produce highly efficient batteries, primarily the lithium ion battery. The …

As the quest for versatile and multifunctional 2D materials has expanded beyond graphene,
hexagonal boron nitride, and transition metal dichalcogenides, van der Waals (vdW) layered …

Electrical transport in semiconductor nanowires taking quantum confinement and dielectric
confinement into account has been studied. A distinctly new route has been employed for …

Strain-dependent electronic properties of [112] Ge/Si and Si/Ge core/shell nanowires are
studied using first-principles calculations within density functional theory. We show that the …

Using first-principles calculations based on density functional theory, we investigated the
effects of surface functionalization on the energetic and electronic properties of …

This work fills the gap for a comprehensive reference conveying the developments in global
optimization of atomic structures using genetic algorithms. Over the last few decades, such …

Using first-principles calculations within density functional theory, we have investigated the
electronic properties of H-passivated Si nanowires (SiNWs) oriented along the 112 direction …

We present a linear relationship between the cohesive energies and the H/Si ratio for
hydrogen-terminated Si semiconductor nanostructures based on our model analysis and …

By model analysis and the first-principles calculations, we have performed a systematic
investigation of hydrogenated silicon nanocrystals (H-SiNCs) with various size, shape, and …