3 papers
cond-mat.mtrl-sci2026
First-Principles Investigation of X2NiH6 (X = Ca, Sr, Ba) Hydrides for Hydrogen Storage Applications
K. Aafi, Z. El Fatouaki, A. Jabar +2
First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity wi…
cond-mat.mtrl-sci2025
Study of the structural and electronic properties of the Heusler Co2FeGe alloy by DFT approach
A. Jamraoui, Y. Selmani, A. Jabar +1
In this work we reported the structural and electronic properties of the Heusler compound Co2FeGe using the AKAI-KKR code under the GGA approximation. We established that this mate…
cond-mat.mtrl-sci2024
Physical Properties of the Sodium-Based Cubic Fluoro-Perovskites: NaBF (B= Ca, Mg or Zn): DFT and TDDFT Studies
S. Idrissi, A. Jabar, H. Labrim +2
In the present work, we study the structural, electronic and optical properties of Sodium Based Cubic Fluoro-perovskites: NaBF (B= Ca, Mg or Zn) using DFT and TDDFT methods. We…