Beginning with the 1980s, molecular modeling (MM) has become an important tool in many
academic institutions and industrial laboratories. Although the role of MM in biological fields …

We demonstrate the feasibility of using classical atomistic simulations, ie molecular
dynamics and molecular statics, to study the piezoelectric properties of ZnO using core–shell …

A theoretical study of structural and electronic properties of the GaN compound is presented
using the first-principles full-potential augmented plane wave approach within the …

The heat capacities at constant pressure and constant volume, and thermal expansivity are
calculated for ZnO with rocksalt-type and zinc-blende-type cubic structures over a wide …

Abstract Knowledge of the physical properties of a material is crucial to realising its practical
technological applications. In this regard, a study related to phase stability, transition …

In this study, for the concentrations of x= 0.0, 0.25, 0.5, 0.75 and 1.0, the calculations of the
physical properties of GaP1–x N x mixed alloys are presented. To perform these …

Theoretical and experimental investigations are critical for accurately investigating the
structure and physical properties of semiconductors, allowing their widespread use in power …

Molecular dynamics simulations using a Coulomb–Buckingham potential have been used to
investigate the process of wurtzite GaN films growth, including the appearance of films in …

The pressure–volume–temperature (P–V–T) relationship, lattice constant and isothermal
bulk modulus of ZnO with zinc-blende cubic structure are studied using the constant …

Shell model molecular dynamics (MD) method is used to predict the structure and
thermodynamic properties of MgO at high temperatures and high pressures using the …