Due to the attractive high-temperature physical properties, platinum metal-base alloys such as Rh-base alloys make them important materials for various technological applications. To understand deeply the structural, ...

First principles calculations are performed to investigate the structural, electronic, elastic, and thermodynamic properties of the less known PrN compound for various space groups: NaCl(Fm3m(2 2 5)), C5Cl(Pm3m (2 2 1)), ...

A detailed theoretical study of structural, electronic, elastic, phonon, and thermodynamical properties of SmX (X = P, Sb, Bi) compounds is presented by performing ab-initio calculations based on density-functional theory ...

To investigate the structural, elastic, and lattice dynamical properties of the germanium diiodide, we have performed the first-principles calculations by using the local density approximation method based on density-functional ...

The lattice dynamical calculations have been performed on the L1(2)-type (space number 221) of intermetallic compound Rh3Hf using the ab initio density-functional theory within the local density approximation (LDA) and the ...

We have investigated the structural parameters (the lattice constants and bond length) and phonon dispersion relations in XB2 (X = Hf, Ta) compounds using the first-principles total energy calculations. The generalized ...

In this work density functional theory calculations on the shear products. Young modulus, poisssons ratio, hardness, structural mechanical and dynamical properties of Debye temperature and sound develocities of this compound. ...