Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating
various properties of solids as, for instance, the total energy, the electron density, or the …

Currently, self-induced InAlN core–shell nanorods enjoy an advanced stage of accumulation
of experimental data from their growth and characterization as well as a comprehensive …

First-principles calculations based on density-functional theory were performed to
investigate heterostructures of group-III monochalcogenides (GaS, GaSe, InS, and InSe) and …

Heterostructures of two-dimensional (2D) van der Waals semiconductor materials offer a
diverse playground for exploring fundamental physics and potential device applications. In …

In recent years, superlattices and layered materials have been highlighted as potential
candidates for thermoelectric applications, this thanks to their low thermal conductivity …

Vertically stacked materials have received much attention due to the possibilities of effective
modulation of their electronic and transport properties. In this work, we combine first …

Wurtzite semiconductor compounds have two silent modes, B 1 l and B 1 h. A silent mode is
a vibrational mode that carries neither a dipole moment nor Raman polarizability. Thus, they …

The new solid solution phases crystallized in the hexagonal and tetragonal system were
revealed in the GaSe-InSe system, and a new orthorhombic phase with a new type of …

Electron-electron interactions (EEIs) are one of the few unsolved mysteries in condensed
matter physics. When these interactions are strong enough, they can lead to fascinating …

This work presents an ab initio study of the effects of hydrostatic pressure on the Seebeck
coefficients and thermoelectric power factors of the epsilon-polytype of InSe, GaSe, and …