The structural, mechanical, and electronic properties of MnB 2, TcB 2, and ReB 2 have been
studied by performing first-principles calculations at the level plane-wave basis …

The halide perovskites based solar cells have been attractive due to their excellent power
conversion efficiency and low cost. The structural properties of lead based cesium halide …

Elastic properties and electronic structures of 4d-transition metal mononitrides (ZrN, NbN,
MoN, TcN, RuN, RhN, PdN, and AgN) and 5d-transition metal mononitrides (HfN, TaN, WN …

The study of new semiconducting materials with enhanced structural, electronic, mechanical
and optical properties for the advancement of optoelectronic applications has high merits in …

In this study, we investigate the structural, optical, electronic, and thermoelectric properties of
FrSnI 3-x Fₓ (x= 0, 1, 2, 3) perovskites using density functional theory with the modified …

The search for emerging materials with ferromagnetic and spin flip properties has attracted
widespread interest in material science. Ni based half Heusler alloys have been one of the …

The structural, electronic, magnetic and mechanical properties of the quaternary Heusler
alloys ZrTiCrZ (Z= Al, Ga, In, Si, Ge, Sn) have been investigated firstly by using the first …

The search for stable half-metallic ferromagnetic materials remains a high priority in
condensed matter Physics. Ab initio calculations are performed using density functional …

Halide perovskite-based solar cells are attractive due to their excellent power conversion
efficiency and low cost. Sn-based halide perovskites CsSnI 3− y Cl y (y= 0, 1, 2, 3) are …

The structural, electronic, mechanical and superconducting properties of chromium carbide
(CrC) and molybdenum carbide (MoC) are investigated using first principles calculations …