Given the energy of a solid (E) as a function of the molecular volume (V), the gibbs program
uses a quasi-harmonic Debye model to generate the Debye temperature Θ (V), obtains the …

Based on density functional theory (DFT), the structural, martensitic transition, band
structure, density of states, elastic, magnetic, and thermoelectric properties of L2 1 and XA …

Abstract We have predicted Co2TiZ (Z= Si; Ge and Sn) full Heusler alloys are being a half-
metallic ferromagnet by the first-principle calculations using FPLAPW based on DFT. The …

The electronic structure, mechanical, optical and thermodynamic properties of cubic
fluoroperovskite InBeF 3 under high pressure were studied for the first time. The lattice …

The structural, electronic and optical properties for fluoro-perovskite NaXF 3 (X= Ca and Sr)
compounds have calculated by WIEN2k code based on full potential linearized augmented …

The structural, elastic and thermodynamic properties of the antiperovskite BiNBa 3
compound are studied under the effects of pressure and temperature using the full-potential …

The elastic behavior and thermodynamic properties of recently synthesized (Zr 3− x Ti x) AlC
2 MAX phases are investigated for the first time using density functional theory and the quasi …

The structural, magnetic, electronic, thermodynamic, optical and thermoelectric properties of
the Heusler Co2Fe1− xTixGa are investigated using the full potential linearized augmented …

Recently, the green synthesis of metal nanoparticles has attracted wide attention due to its
feasibility and very low environmental impact. This approach was applied in this study to …

The structural, electronic, elastic and thermodynamic properties of LuX (X= N, Bi and Sb)
based on rare earth into phases, Rocksalt (B1) and CsCl (B2) have been investigated using …