Electronic structure, nesting features and van Hove singularities in the mercury-based high T c compounds containing 1 to 5 CuO2 layers

Abstract

A systematic study of the band structure, Fermi surface, density of states and the q dependence of the electronic susceptibility has been performed from first principles within the local density approximation using the Full Potential Linear Muffin Tin Orbital Method (LMTO) for HgBa 2 Ca n−1 Cu n O 2 n+2 ( n = −5). A comparisson for the whole series is presented. Hole doping by addition of O in the O(4) site in the Hg plane or the effect of pressure can be modeled by moving E F close to the van Hove singularities. Changes of the nesting features with this modeled hole doping or pressure are discussed.