NaH and LiH are theoretically capable of storing hydrogen, but several challenges remain to
be overcome before they can be widely used for hydrogen storage. In this study, LiH and …

First principle calculations based on the density functional theory using the full-potential
linearized augmented plane wave method have been carried out to determine the structural …

The structural and mechanical properties of alkali hydrides (LiH, NaH, KH, RbH, and CsH)
were investigated via first-principles calculations which cover the optimized structural …

The thermodynamic and elastic properties of magnesium silicate (MgSiO 3) perovskite at
high pressure are investigated with the quasi-harmonic Debye model and the first-principles …

The isothermal bulk modulus and its first pressure derivative of NaCl are investigated using
the classical molecular dynamics method and the quasi-harmonic Debye model. To ensure …

The equilibrium structural parameters, structural phase transition as well the electronic
properties of XH compounds have been computed by using the first-principles calculations …

Previous experimental studies have reported wave-like transport of heat in a small number
of material systems, such as superfluids like helium II and crystal solids like bismuth. This …

Pressure-induced effects in alkali hydrides are investigated using a plane-wave density
functional theory method. For the first time, we have measured the inelastic neutrons …

This paper is dealing with the high pressure behavior of alkali halide (NaH) and a structural
phase transition from NaCl to CsCl phase is predicted under high pressure. We have …

In this paper we have developed a realistic interaction potential model to study the high
pressure phase transition of ionic alkali-metal compounds KH and NaH, having B₁ …