Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa2Cu3O7

초록

We present an ab initio pseudopotential local-density-functional calulation for the stoichiometric high- T c cuprate YBa 2 Cu 3 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 E 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- T c cuprates.