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We present an ab initio pseudopotential local density functional calculationfor stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set.We have overcome well-known difficulties in applying pseudopotential methods tofirst-row elements, transition metals, and rare-earth materials by carefullygenerating norm-conserving pseudopotentials with excellent transferability andemploying an extremely efficient iterative diagonalization scheme optimized forour purpose. The self-consistent band structures, the total and site-projecteddensities of states, the partial charges and their symmetry-decompositions, andsome characteristic charge densities near E_f are presented. We compare ourresults with various existing (F)LAPW and (F)LMTO calculations and establishthat the ab initio pseudopotential method is competitive with other methods instudying the electronic structure of such complicated materials as high-Tccuprates. [8 postscript files in uuencoded compressed form]Comment: 14 pages, RevTeX v3.0, 8 figures (appended in postscript file), SNUTP  94-8

physical review. b, condensed matter

<i>Ab initio</i>pseudopotential plane-wave calculations of the electronic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">YBa</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cu</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></…

Ab initiopseudopotential plane-wave calculations of the electronic structure ofYBa2Cu3