The structural, lattice dynamical, and some thermodynamical properties of TcB 2 in hexagonal AlB 2-type structure (Hex-I) (space group P6/mmm), hexagonal ReB 2-type structure (Hex-II) (space group P63/mmc) are investigated ...

We have investigated the structural and lattice dynamical properties of XB2(X = Sc, V, Ti) by using first-principles total energy calculations. Specifically, the lattice parameters (a, c) of the stable phase, the bond ...

We have studied structural, elastic, and lattice dynamical properties of the LuB2, LuB4, and LuB12 compounds by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient ...

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)), ...

The structural, electronic, and optical properties of CdxZn1-xSe alloys are investigated using the first-principles plane-wave pseudopotential method within the LDA approximations. In particular, the lattice constant, bulk ...

A detailed theoretical study of the structural, elastic and electronic properties of W1-xTcxB2 (x=0.1 similar to 0.9) alloys is carried out by using the plane-wave pseudopotential approach to the density-functional theory ...

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 ...