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

We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa2Cu3O7 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 EF are presented. We compare our results with various existing (F)LAPW and (F)LMTO 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-Tc cuprates. PACS numbers: 74.72.Bk, 74.25.Jb, 71.25.-s, 71.20.-b Typeset using REVTEX