High pressure phase transitions and physical properties of Li2MgH4; implications for hydrogen storage
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 …
hydrogen storage properties of ternary hydride Li 2 MgH 4 under pressure. The structural …
Structural evolution, mechanical, electronic and vibrational properties of high capacity hydrogen storage TiH4
Titanium tetra hydride is considered for hydrogen storage purposes. Firstly, formation
energy, hydrogen desorption temperature and gravimetric hydrogen density of TiH 4 is …
energy, hydrogen desorption temperature and gravimetric hydrogen density of TiH 4 is …
[HTML][HTML] Pressure-dependent semiconductor–metal transition and elastic, electronic, optical, and thermophysical properties of orthorhombic SnS binary chalcogenide
Pressure dependent physical properties of binary SnS compound have been studied using
the density functional theory based methodology. The computed elastic constants reveal that …
the density functional theory based methodology. The computed elastic constants reveal that …
Structural, electronic, elastic and vibrational properties of two dimensional graphene-like BN under high pressure
C Kürkçü, Ç Yamçıçıer - Solid State Communications, 2019 - Elsevier
The structural, electronic, elastic and vibrational properties of boron nitride (BN) were
analyzed using ab initio computational methods based on density functional theory. The …
analyzed using ab initio computational methods based on density functional theory. The …
Investigation of mechanical properties of KCaH3 and KSrH3 orthorhombic perovskite hydrides under high pressure for hydrogen storage applications
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 …
properties of KCaH3 and KSrH3 orthorhombic perovskite hydrides for the purpose of solid …
First principles calculations of structural, electronic and optical properties MoX2 (X= S, Se) metal dichalcogenides and their nano-layers
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 …
of MoX 2 (X= S, Se) metal dichalcogenides and their nano-layers (NLs) according to the …
Structural phase transition and electronic properties of CaO under high pressure
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 …
pressure using the density functional theory (DFT) with the generalized gradient …
Structural evolution and electronic properties of CaS: An ab initio study
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 …
structural and electronic properties of CaS were investigated by considering the Density …
A study of structural, electronic, elastic, phonon properties, and transition mechanism of wurtzite CdTe under high pressure
Ab initio computational methods based on density functional theory to study the structural,
electronic, elastic and phonon properties of Cadmium Telluride (CdTe) were applied …
electronic, elastic and phonon properties of Cadmium Telluride (CdTe) were applied …
Pressure-induced phase transitions, electronic, elastic and vibrational properties of zinc oxide under high pressure
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 …
using ab initio calculations. Pressure–volume relationships and structural transitions in ZnO …