The present study utilizes First-principles calculations to investigate the physical properties
of Mn-based perovskite-type hydrides XMnH 3 (X= K, Li) including electronic, magnetic, and …

Abstract XNiH 3 (X= Li, Na, and K) perovskite type hydrides have been studied by using
Density Functional Theory (DFT) and these materials are found to be stable and …

A first-principles study was employed to investigate new rubidium-based hydrides for
hydrogen storage application and devices. The structural, electronic, mechanical, and …

With the combination of experiment and first-principles theory, we have evaluated and
explored the catalytic effects of graphitic nanofibres for hydrogen desorption behaviour in …

The present work gives the structural, dehydriding and electronic characteristics of MgH 2
with Ti or/and S additives by first-principles density functional theory calculations. It is found …

By employing the state of art first principles approaches, comprehensive investigations of a
very promising hydrogen storage material, Mg 2 FeH 6 hydride, is presented. To expose its …

First principle calculations with highly precise spin-polarized density functional theory (DFT)
have been performed to study the structural stability, mechanical and magneto-electronic …

This study analyzes the mechanical behavior of compacted disks made of MgH 2 powders
co-milled with vanadium or Ti–V–Cr alloy as an additive, through the evolution of the …

The first-principles study employed on chromium-based hydride XCrH 3 (X: Na, K) is the first
time studied and investigated different physical properties incorporated for optoelectronics …

We present a systematic study of the low temperature and hexagonal structure of
magnesium borohydride, a crystalline material designed for hydrogen storage purpose. We …