Where do holes go in doped antiferromagnets and what is their relationship to superconductivity? Original Research Article

We have studied the superconducting properties of MgB2 from first-principles under isotropic, uniaxial, and biaxial compressions. We find that the in-plane boron phonons near the zone-center are very anharmonic and strongly coupled to the planar B σ bands near the Fermi level. This mode is found to be the key to quantitatively explain the observed high Tc, the total isotope effect and the pressure dependence of Tc. We propose that a stringent test on the hole and phonon based theories of the superconductivity in MgB2 would be a measurement of the biaxial ab-compression dependence of Tc.