K is obtained, in good agreement with a recent experimental study.

We have employed the ab initio plane wave pseudopotential method within a generalized gradient approximation of the density functional theory and a linear response approach to investigate the phonon anomaly and superconductivity ...

We have investigated the atomic geometry and electronic structure of the clean (110) surfaces of AlSb and GaSb using the nb initio pseudopotential theory. The calculated atomic geometry for these surfaces is in good agreement ...

The ground state and electronic properties of the recently discovered superconducting SnAs in the sodium chloride crystal structure have been examined using density functional theory within the generalized gradient ...

From first-principles calculations based on the plane-wave pseudopotential method within the density-functional +U scheme, we have investigated the atomic geometry, electronic band-structure, and lattice dynamical properties ...

Ab initio calculations have been performed to study the electronic structure, phonon dispersion relations, and the electron-phonon interaction for cubic superconductors MgXNi3 with X = B, C and N. The electronic calculations ...

We have examined the origin of superconductivity in layered centrosymmetric LaNiGa2 by employing a linear response approach based on the density functional perturbation theory. Our results indicate that this material is a ...

We have performed an ab initio study of structural, electronic, vibrational, and superconducting properties of Cr3RhN. The calculations have been carried out by employing the density functional theory, a linear-response ...

We present results of a first-principles investigation of the lattice dynamics and electron-phonon coupling of Cr3GaN under pressure within a linear response approach based on density functional perturbation theory. It is ...