Titanium tetra hydride is considered for hydrogen storage purposes. Firstly, formation
energy, hydrogen desorption temperature and gravimetric hydrogen density of TiH 4 is …

A systematic calculation has been performed in order to study phase transitions and
hydrogen storage properties of ternary hydride Li 2 MgH 4 under pressure. The structural …

Pressure dependent physical properties of binary SnS compound have been studied using
the density functional theory based methodology. The computed elastic constants reveal that …

First principles calculations have been adopted to explore ground-state and high-pressure
properties of KCaH3 and KSrH3 orthorhombic perovskite hydrides for the purpose of solid …

The structural, electronic, elastic and vibrational properties of boron nitride (BN) were
analyzed using ab initio computational methods based on density functional theory. The …

Based on ab initio calculations, we have studied structural, electronic and optical properties
of MoX 2 (X= S, Se) metal dichalcogenides and their nano-layers (NLs) according to the …

The crystal structure of the CaO compound is studied up to 300 GPa under high hydrostatic
pressure using the density functional theory (DFT) with the generalized gradient …

Ab initio computational methods based on density functional theory to study the structural,
electronic, elastic and phonon properties of Cadmium Telluride (CdTe) were applied …

CaS crystallizes in cubic NaCl (B1) type structure with symmetry Fm 3¯ m. In this work, the
structural and electronic properties of CaS were investigated by considering the Density …

In this work, the crystal structure of the ZnO was studied under high hydrostatic pressure
using ab initio calculations. Pressure–volume relationships and structural transitions in ZnO …