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13 papers · 2 filters
First-principles study of superconductivity in high-pressure Boron
D. A. Papaconstantopoulos, M. J. Mehl
We study superconductivity in Boron using first-principles LAPW calculations, the rigid-muffin-tin approximation and the McMillan theory. Our results point to an electron-phonon me…
Superconductivity in compressed iron: Role of spin fluctuations
I. I. Mazin, D. A. Papaconstantopoulos, M. J. Mehl
The recent discovery of superconductivity in hexagonal iron under pressure poses a question about whether it is of conventional (phonon) or unconventional (magnetic?) origin. We pr…
Competition of Spin-Fluctuations and Phonons in Superconductivity of ZrZn2
D. J. Singh, I. I. Mazin
It has been long suspected that spin fluctuations in the weak itinerant ferromagnet ZrZn2 may lead to a triplet superconductivity in this material. Here we point out another possib…
Manifestation of multiband optical properties of MgB
A. B. Kuz'menko, F. P. Mena, H. J. A. Molegraaf +8
The optical conductivity of MgB has been determined on a dense polycrystalline sample in the spectral range 6 meV - 4.6 eV using a combination of ellipsometric and normal incid…
Precise Tight-binding Description of the Band Structure of MgB2
D. A. Papaconstantopoulos, M. J. Meh
We present a careful recasting of first-principles band structure calculations for MgB2 in a non-orthogonal sp-tight-binding (TB) basis. Our TB results almost exactly reproduce our…
Superconductivity and Electronic Structure of Perovskite MgCNi3
D. J. Singh, I. I. Mazin
The electronic structure, stability, electron phonon coupling and superconductivity of the non-oxide perovskite MgCNi are studied using density functional calculations. The ban…