The structural, mechanical, and phonon properties of NbRuB, TaRuB, and NbOsB compounds with orthorhombic space groups Pmma (No. 51) and Pbam (No. 55) are investigated by using first-principles calculations. The elastic ...

We have reported a first principles study of structural, mechanical, electronic, and thermoelectric properties of the monoclinic ternary thallium chalcogenes T1(2)MQ(3) (M = Zr, Hf; Q = S, Se, Te). The electronic band ...

First principles calculations are performed to systematically investigate the electronic, elastic, vibrational, and thermoelectric properties of the hexagonal, rhombohedral and monoclinic structures of CaGa2P2, CaGa2As2, ...

Gd3Ni7Al14 compound is in the hexagonal P-62m structure. We have studied the structural, electronic, elastic and anisotropy properties. We have been used strass-strain method to predict the second order elastic constants ...

We have used to ab-initio methods for determining the vibrational and thermodynamical properties for the ScNiAl3 and YNiAl3 compounds in orthorhombic Pnma structure (Space Group No: 62). The pseudopotential plane-wave ...

The ab initio total energy calculations have been performed to investigate the structural, magnetic, and electronic properties of the Pr doped CeIn3 compound in AuCu3 structure. Spin-polarized electronic band structure ...