Weak phonon-mediated pairing in BiS2 superconductor from first principles

Phonon thermal transport in Bi2Te3 from first principles

First-principles prediction of doped graphane as a high-temperature electron-phonon superconductor.

We predict by first-principles calculations that p-doped graphane is an electron-phonon superconductor with a critical temperature above the boiling point of liquid nitrogen. The unique strength of the chemical bonds between carbon atoms and the large density of electronic states at the Fermi energy arising from the reduced dimensionality give rise to a giant Kohn anomaly in the optical phonon ...

Phonon-assisted optical absorption in silicon from first principles.

The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as well as the optical transition and electron-phonon coupling matrix elements, on fine grids in the Brillouin zone. The calculated spectrum near the onset of indi...

Discovery of BiS2-Based Superconductor and Material Design Concept

In 2012, we discovered new layered superconductors whose superconducting states emerge in the BiS2 layers. Since their crystal structure, composed of alternate stacks of BiS2 conduction layers and electrically insulating (blocking) layers, is similar to those of cuprate and Fe-based superconductors, many researchers have explored new BiS2-based superconductors and have studied the physical and ...

First-principles study of phonon linewidths in noble metals

Phonon lifetimes in Cu, Ag, and Au at low and high temperatures were calculated along high symmetry directions using density functional theory combined with second-order perturbation theory. Both harmonic and third-order anharmonic force constants were computed using a supercell small displacement method, and the two-phonon densities of states were calculated for all three-phonon processes cons...