Ab initio description of high-temperature superconductivity in dense molecular hydrogen

Phys Rev Lett. 2008 Jun 27;100(25):257001. doi: 10.1103/PhysRevLett.100.257001. Epub 2008 Jun 23.


We present a first-principles study of the electron-phonon interaction and the prediction of the superconducting critical temperature in molecular metallic hydrogen. Our study is able to single out the features which drive the system towards superconductivity: mainly, a rich and complex Fermi surface and strongly coupled phonon modes driving the intra- or intermolecular charge transfer. We demonstrate that in this simple system, a very high superconducting critical temperature can be reached via electron-phonon and Coulomb electron-electron interactions.