We perform the ab initio calculations based on norm-conserving pseudopotentials and density functional theory to investigate the structural, elastic, and thermodynamical properties for silver nitride (AgN) compound that ...

We present an ab initio study of the structural, electronic and thermodynamic properties of TIX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations ...

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, thermodynamic, elastic, and electronic properties of platinum carbide (PtC) in zinc-blende and rock-salt structures by performing ab initio calculations within the LDA approximations. Particularly, ...

Ab-initio calculations based on norm-conserving pseudopotentials and density functional theory (DFT) have been performed to investigate the structural, elastic, thermodynamic, and lattice dynamical (phonon dispersion curves) ...

We have studied structural, elastic, thermodynamic (Debye temperature and melting temperature), and lattice dynamical (phonon dispersion curves, heat capacity, and entropy) properties of CaX via ab initio calculations ...

The structural, electronic, elastic and optical properties of CdxZn1-xTe ternary mixed crystals are investigated by the first-principles plane-wave pseudopotential method within the LDA approximations. Basic physical ...

In this paper, we have studied the structural, elastic, electronic and thermodynamical properties of TiO by performing ab initio calculations within the local density approximation (LDA). In particular, the lattice constant, ...

In this study, we have studied the structural, elastic, electronic, thermodynamical, and vibrational properties of LaBi by performing ab initio calculations within the local-density approximation (LDA). In particular, the ...