Browsing by Author "Yamcicier, Çağatay"
Now showing items 1-3 of 3
-
Investigation of mechanical properties of KCaH3 and KSrH3 orthorhombic perovskite hydrides under high pressure for hydrogen storage applications
Kürkçü, Cihan; Al, Selgin; Yamcicier, Çağatay (Springer Science and Business Media Deutschland GmbH, 2022)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-state hydrogen storage. Formation enthalpies ... -
Structural evolution, mechanical, electronic and vibrational properties of high capacity hydrogen storage TiH4
Al, Selgin; Kürkçü, Cihan; Yamcicier, Çağatay (Elsevier Ltd, 2020)Titanium tetra hydride is considered for hydrogen storage purposes. Firstly, formation energy, hydrogen desorption temperature and gravimetric hydrogen density of TiH4 is computed. Secondly, an ab initio constant pressure ... -
Structural Phase Transformation, Intermediate States and Electronic Properties of PbTe Under High Pressure
Öztürk, Hülya; Arslan, Gözde Gül; Kürkçü, Cihan; Yamcicier, Çağatay (Springer, 2020)In this work, density functional theory calculations in the framework of local density approximation (LDA) are performed using the Siesta software package in order to theoretically predict the phase transition mechanism ...