The puzzling Hg family revisited: a comprehensive study based on density functional theory

We review theoretical investigations of high-temperature superconductors which have been performed by density functional theory.The main subject of our study is the Hg-based family of the superconducting cuprates, which demonstrates unusual and still puzzling properties. We show that the first-principles approach is able to describe the effects of chemical doping and pressure on the structural properties, the band structure, the ion charges, and the chemical bonds. We report on the origin of the optimal doping and present results on the inhomegeneity of the charge distribution and the concomitant splitting of the electronic bands and their contributions to the density of states. Due to their individual energy dependence, the role of the intrinsic inhomogeneities for superconductivity strongly depends on the energy and character of the quasiparticle mediating the Cooper pairing. The evolution of the electric field gradients with doping is analyzed and compared to nuclear resonance experiments. The calculated results can explain the origin of doping-induced effects observed either by local or macroscopic experimental probes. From a systematic study of the density of states by varying the doping concentration as well as applying pressure up to 15 GPa, and comparison with the measured critical temperatures, the coupling constant of the quasiparticle has been estimated to be of the order of one. Moreover, we show how density functional theory allows for the calculation of vibrational properties and phonon Raman scattering in the high-Tc cuprates. All results are quantitatively compared to experiment, and have revealed very good agreement.

Keywords:

density functional theory , Hg-based high-Tc cuprates , superconductivity , pressure , doping , inhomogeneities