Using the generalized-gradient approximation (GGA) based on density functional theory, we have reported the structural, mechanical, electronic, and lattice dynamical properties of the intermetallic compounds Pd3X (X = Ti, ...

In this work, density functional theory calculations on the structural, mechanical, lattice dynamical, and thermodynamical properties of YB2 in AlB2-type and monoclinic (C2/m) structures are reported. The local density ...

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)), ...

First principles calculations for rare earth compounds PrSb and PrBi in NaCl(B1), CsCl(B2), ZB (B3), WC(Bh) and CuAu(L1(0)) structures have been performed using density functional theory within the generalized gradient ...

We have investigated the structural, elastic, electronic, vibration and thermodynamic properties of GdMg alloy using the methods of density functional theory within the generalized gradient approximation (GGA) for the ...

We have predicted structural, electronic, elastic, thermodynamic and vibration characteristics of TbN, using density functional theory within generalized-gradient (GGA) apraximation. For the total energy calculation we ...

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 ...