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 …

First principles calculations have been carried out to study structural stability of the cubic (F
m 3‾ m), orthorhombic (Pnma) and tetragonal phases (I4/mmm and P4 2/mnm) of VH 2 in …

Nanocrystalline CdS semiconductor was synthesized by electrodeposition technique, and
characterized by X-ray diffraction (XRD), Raman spectroscopy, scanning electron …

Combined with first-principles calculation and Boltzmann transport theory, we investigated
the electronic structure, dynamic stability, mechanical and thermoelectric properties of rock …

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

Current study is first ever computational study to predict optical and electronic properties of
Na doped CdS system. A good comparison among optical properties of pure CdS and its …

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 …

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 …

Present study is a computational approach focused on optical properties of Ni-doped
rocksalt CdS system under PBE-GGA and GGA+ U approximations. Investigation of optical …