B. Benichou

Robust Half‐Metallicity and High Curie Temperature in Inverse‐Heusler Ti2Co1−xNixIn Alloys: A First‐Principles Study

A first‐principles investigation of inverse‐Heusler Ti2Co1−xNixIn alloys (x  = 0, 0.25, 0.50, 0.75, and 1) is performed to examine the robustness of half‐metallicity under Co → Ni substitution. Spin‐polarized calculations show that the ferromagnetic XA‐type configuration is energetically favored over the investigated n...

DFT-based analysis of the structural, electronic, optical, mechanical and thermodynamic characteristics of Rb 2 YAuX 6 (X = Br, Cl) double perovskites for energy conversion applications