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 …

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

Fluorination is a proven method for challenging the limits of chemistry, both structurally and
electronically. Here we explore computationally how pressures below 300 GPa affect the …

We present a theoretical study of relative stability, as well as of the magnetic and electronic
properties, of AgF 2 and CuF 2, in two related structural forms: orthorhombic (ambient …

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 …

In this work, the crystal structure of the BiOF is studied under high hydrostatic pressure using
ab initio calculations. Pressure-volume relationships and structural transitions are …

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 …

The structural, electronic, and magnetic properties of MnF2 under high pressure and high
temperature are investigated based on the first-principles methods combined with the quasi …

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 …

In this research article, we have Conducted the comparative studies on ambient and 200
shock loaded NiF 2 sample using a table top pressure-driven shock tube (Reddy Tube) for …