We have studied the structural, optoelectronic, and thermoelectric properties of AAg 2 Se 2
(A​=​ Sr, Ba) compounds using first-principles calculations. We found that these …

In this study, we used the WIEN2k code based on density functional theory (DFT) to
investigate the structural, electronic, optical, and thermoelectric properties of Se-based Zintl …

Using the first-principles calculations, the elastic properties, anisotropy properties, electronic
structures, Debye temperature and stability of Fe-Al (Fe 3 Al, FeAl, FeAl 2, Fe 2 Al 5 and FeAl …

For the limitation of experimental methods in crystal characterization, in this study, the
mechanical, thermodynamic and electronic properties of wurtzite and zinc-blende GaN …

Due to their adaptable electronic and structural attributes, Zintl phases play a crucial role in
customizing materials for a wide range of applications. We utilized DFT to examine the …

Using first-principle calculations method based on spin-polarized density functional theory,
we have predicted the half-metallic character of the AMnSe 2 (A= Rb, Cs) layered …

The structural, elastic, electronic, and thermodynamic properties of thermoelectric material
MgAgSb in γ, β, α phases are studied with first-principles calculations based on density …

Through the first principles calculations, the chemical stability, mechanical, and electronic
properties of chromium silicides are predicted. Estimating enthalpies and binding energies …

The lattice structure and elastic properties of Dy 2 Hf 2 O 7 at 0 K and 0–40 GPa are
calculated by using first-principles methods. The results show that the calculated structural …

By a novel one-step method with convenient and efficient process, porous cobalt aluminate
(CoAl 2 O 4) was prepared. The structure, size, morphology, color purity and oil absorption …