Mechanical and electronic properties of perovskite hydrides LiCaH and NaCaH for hydrogen storage applications
S Al - The European Physical Journal B, 2021 - Springer
New methods and materials for storing hydrogen efficiently and safely have been studied
intensively recently since hydrogen is being a great energy carrier for future green energy …
intensively recently since hydrogen is being a great energy carrier for future green energy …
Structural, electronic, elastic and thermodynamic properties of hydrogen storage magnesium-based ternary hydrides
In this study, new, lightweight perovskite type hydrides; MgNiH 3 (GHD is calculated as~
3.51 wt%) and MgCuH 3 (GHD is calculated as~ 3.32 wt%) are investigated. Hydrogen …
3.51 wt%) and MgCuH 3 (GHD is calculated as~ 3.32 wt%) are investigated. Hydrogen …
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 …
Energy landscapes of pure and doped ZnO: From bulk crystals to nanostructures
This book chapter provides a comprehensive overview of research on the energy
landscapes of zinc oxide (ZnO), one of the most investigated materials, due to its great …
landscapes of zinc oxide (ZnO), one of the most investigated materials, due to its great …
[HTML][HTML] Thermodynamic and elastic properties of laves phase AB2-based alloys and their hydrides: A density functional theory (DFT) study
A first-principles method based on the density functional theory (DFT) was employed in
conjunction with quasi-harmonic Debye model to investigate the structural, elastic, and …
conjunction with quasi-harmonic Debye model to investigate the structural, elastic, and …
[HTML][HTML] Atomic contributions to ZnO mechanical properties at negative and positive pressures
The energy-volume curve of a crystalline solid is critically examined in terms of the
mechanical contributions of its constituent atoms. In addition to the usual analysis in the …
mechanical contributions of its constituent atoms. In addition to the usual analysis in the …
First principles investigation of the structural, elastic, electronic and vibrational properties of vanadium-based V3X (X= Fe, Co, and Ni) compounds
The structural, elastic and related properties, electronic properties, thermodynamic, and
vibrational properties of the V 3 X (X= Fe, Co, Ni) intermetallic compounds using the plane …
vibrational properties of the V 3 X (X= Fe, Co, Ni) intermetallic compounds using the plane …
A first-principles investigation into the electronic characteristics of phase changes in ZnO at high pressures.
Y Benkrima, ME Soudani… - Journal of Ovonic …, 2022 - search.ebscohost.com
The current study focuses on the effect of pressure on zinc oxide, ZnO, which is considered
an essential element in several fields. In this research, the method of calculation has been …
an essential element in several fields. In this research, the method of calculation has been …
Enerji Depolama Cihazları için β-MnO2 Bileşiğinin Yüksek Basınç Altında Yapısal ve Elektronik Özellikleri
Ç Yamçıçıer - Karadeniz Fen Bilimleri Dergisi, 2022 - dergipark.org.tr
Bu çalışmada, MnO2 bileşiğinin yapısal ve elektronik özellikleri hidrostatik basınç altında
yoğunluk fonksiyonel teorisi (DFT) çerçevesinde genelleştirilmiş gradyant metodu (GGA) …
yoğunluk fonksiyonel teorisi (DFT) çerçevesinde genelleştirilmiş gradyant metodu (GGA) …