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The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of disconnected hole and electron cylinders and additional hole sections that depend on the specific material. This places the materials in proximity to itinerant magnetism, both due to the high density of states and due to nesting. Comparison of density functional results and experiment provides strong evidence for itinerant spin fluctuations, which are discussed in relation to superconductivity. It is proposed that the intermediate phase between the structural transition and the SDW transition in the oxy-pnictides is a nematic phase.
Angle resolved photoemission spectroscopy (ARPES) reveals the features of the electronic structure of quasi-two-dimensional crystals, which are crucial for the formation of spin and charge ordering and determine the mechanisms of electron-electron in
The electronic structure of the newly discovered superconducting perovskite MgCNi$_3$ is calculated using the LMTO and KKR methods. The states near the Fermi energy are found to be dominated by Ni-d. The Stoner factor is low while the electron-phonon
A new layered iron arsenide NaFeAs isostructural with the superconducting lithium analogue, displays evidence for the coexistence of superconductivity and magnetic ordering.
On the basis of first-principles calculations, we propose a superconductivity of carbon compounds with a sodalite structure, which is similar to a hydrogen compound with a very high superconducting transition temperature, $T_{rm c}$. Our systematic c
We report a first-principles Wannier function study of the electronic structure of PdTe. Its electronic structure is found to be a broad three-dimensional Fermi surface with highly reduced correlations effects. In addition, the higher filling of the