The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

The capabilities of the Crystal14 program are presented, and the improvements made with
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …

The photovoltaic and photocatalytic systems generally use at least one semiconductor in
their architecture which role is to absorb the light or to transport the charge carriers. Despite …

CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express
crystalline orbitals (ie, Bloch functions). The use of atom-centered basis functions allows …

The aim of the present work entitled electronic structure of PVA-PEG-Y 2 O 3 (54 atom) is to
present a theoretical study based on the hybrid function of three parameters Lee-Yang-Parr …

The emergence of two-dimensional (2D) materials launched a fascinating frontier of flatland
electronics. Most crystalline atomic layer materials are based on layered van der Waals …

The elastic properties of six silicate garnet end members, among the most important rock-
forming minerals, are investigated here for the first time via accurate ab initio theoretical …

Very recently, the 2D form of BeO monolayer has been successfully fabricated [Hui Zhang et
al., ACS Nano, 2021, 15, 2497]. Motivated by these exciting experimental results on 2D …

The complete piezoelectric tensor of ferroelectric SrTiO 3 at low temperature is computed by
ab initio theoretical simulations. Both direct and converse—coupled with elastic compliance …

The electronic and optical properties of BeO in wurtzite bulk and sheet structures are
investigated by using ab-initio density functional theory calculations combined with many …