Ab initio calculations based on the density functional theory within generalized-gradient (GGA) apraximation have been performed to carry out the structural, electronic, elastic, and thermodynamic properties of CaX (X=In, ...

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, ...

The structural, electronic and elastic properties of Rb-As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3As in Na3As, Cu3P and Li3Bi structures, and Rb5As4 in the A(5)B(4) structure) are ...

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 ...

The structural, elastic and thermodynamic characteristics of CeGa2 compound in the AlB2 (space group: P6/mmm) and the omega trigonal (space group: P-3m1) type structures are investigated using the methods of 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 ...

Structural and mechanical properties of several rare-earth diborides were systematically investigated by first principles calculations. Specifically, we studied XB2, where X = Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Lu in the ...

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 ...