Program LMTART for Electronic Structure Calculations

A computer program LMTART for electronic structure calculations using full potential linear muffin-tin orbital method is describedComment: Review Article; To be published in Journal of Computational Crystallograph

Turning a Band Insulator Into an Exotic Superconductor

Understanding exotic, non s--wave--like states of Cooper pairs is important and may lead to new superconductors with higher critical temperatures and novel properties. Their existence is known to be possible but has always been thought to be associated with non--traditional mechanisms of superconductivity where electronic correlations play an important role. Here we use a first principles linear response calculation to show that in doped Bi$_{2}$Se$_{3}$ an unconventional p--wave--like state can be favored via a conventional phonon--mediated mechanism, as driven by an unusual, almost singular behavior of the electron--phonon interaction at long wavelengths. This may provide a new platform for our understanding superconductivity phenomena in doped band insulators.Comment: Published versio

Superconductivity near the vibrational mode instability in MgCNi3

To understand the role of electron-phonon interaction in superconducting MgCNi$_{3}$ we have performed density functional based linear response calculations of its lattice dynamical properties. A large coupling constant $\lambda$= 1.51 is predicted and contributing phonons are identified as displacements of Ni atoms towards octahedral interstitials of the perovskite lattice. Instabilities found for some vibrational modes emphasize the role of anharmonic effects in resolving experimental controversies.Comment: 4 pages, 4 eps figures, replaces the older versio