Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa_2Cu_3O_7

TL;DR

This paper uses ab initio pseudopotential plane-wave calculations to analyze the electronic structure of YBa_2Cu_3O_7, overcoming computational challenges and comparing results with other methods.

Contribution

It introduces a carefully generated pseudopotential approach optimized for complex cuprate materials, demonstrating its effectiveness against established methods.

Findings

Self-consistent band structures obtained

Density of states and charge densities characterized

Method shows competitive accuracy with existing techniques

Abstract

We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_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 (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. [8 postscript files in uuencoded compressed form]