Yazar "Kürkçü, Cihan" için listeleme
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Ab-initio study of structural, electronic, elastic, phonon properties, and phase transition path of sodium selenite
Kürkçü, Cihan; Al, Selgin; Yamcicier, Cagatay (Elsevier B.V., 2020)The effects of pressure on structural, elastic, electronic, and vibrational properties of NaSe are studied using the SIESTA method. The dimensionless ratio, bulk modulus, elastic constants, Shear and Young modulus, and ... -
Bazı üçlü bileşiklerde yüksek basınç altında yapısal faz dönüşümleri ve fiziksel özelliklerin incelenmesi
Qayyum, Abdul (Kırşehir Ahi Evran Üniversitesi, 2022)Yüksek basınç altında XAlH4'ün (X=Li,Na) yapısal ve elektronik özellikleri ab-initio metodu kullanılarak SİESTA paket programı ile hesaplandı. LiAlH4, çevresel koşullarda, uzay grubu P21/c olan monoklinik yapıda kristalleşmesine ... -
Hydrogen storage properties, structural analysis, elastic and electronic properties of K2PdH4
Al, Selgin; Kürkçü, Cihan (AIP Publishing, 2021)Density functional theory is adopted to study phase transitions and structural, elastic, and electronic properties of hydrogen storage K2PdH4. First, the structural evolution of K2PdH4 is investigated under high pressure ... -
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 ... -
Investigation of structural, electronic and elastic properties of matlockite-type SrFI under high pressure: An Ab-initio study
Öztürk, Hülya; Güzel, Yılaydın; Kürkçü, Cihan (ELSEVIER, 2021)In this study, Matlockite (PbFCl) type SrFI compound with a two-dimensional layered structure has been studied using density functional theory (DFT) and generalized gradient approximation (GGA) under high hydrostatic ... -
Phase transitions, elastic and electronic properties of hydrogen storage Na2PdH4
Al, Selgin; Kürkçü, Cihan (American Institute of Physics Inc., 2021)Hydrogen can be absorbed by some materials at specific pressures and temperatures. This is extremely important in terms of creating carbon-free and sustainable society. In this work hydrides are good candidates to fulfill ... -
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 ... -
A study of structural, electronic, elastic, phonon properties, and transition mechanism of wurtzite CdTe under high pressure
Yamcicier, Cagatay; Kürkçü, Cihan; Merdan, Ziya (Elsevier, 2020)Ab initio computational methods based on density functional theory to study the structural, electronic, elastic and phonon properties of Cadmium Telluride (CdTe) were applied. SIESTA method was used for calculations with ...