Ab initio pseudopotential plane-wave calculations of the electronic structure of YBa2Cu3O7.

Abstract

We present an ab initio pseudopotential local-density-functional calulation for the stoichiometric high-${\mathit{T}}_{\mathit{c}}$ cuprate ${\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{7}$ using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to first-row elements, transition metals, and rare-earth materials by carefully generating norm-conserving pseudopotentials with excellent transferability and employing an extremely efficient iterative diagonalization scheme optimized for our purpose. The self-consistent band structures, the total and site-projected densities of states, the partial charges and their symmetry-decompositions, and some characteristic charge densities near ${\mathit{E}}_{\mathit{F}}$ are presented. We compare our results with various existing full-potential linear augmented-plane-wave and full-potential linear muffin-tin orbital calculations and establish that the ab initio pseudopotential method is competitive with other methods in studying the electronic structure of such complicated materials as high-${\mathit{T}}_{\mathit{c}}$ cuprates.