Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa_2Cu_3O.pdfVIP

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Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa_2Cu_3O.pdf

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Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa_2Cu_3O

a r X i v : c o n d - m a t / 9 4 0 9 0 8 2 v 1 2 0 S e p 1 9 9 4 Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa2Cu3O7 Hanchul Kim and Jisoon Ihm Department of Physics and Center for Theoretical Physics, Seoul National University, Seoul, 151-742, Korea (September 15, 1994) Abstract We present an ab initio pseudopotential local density functional calcu- lation for stoichiometric high-Tc cuprate YBa2Cu3O7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopo- tential methods to first-row elements, transition metals, and rare-earth ma- terials by carefully generating norm-conserving pseudopotentials with excel- lent transferability and employing an extremely efficient iterative diagonal- ization scheme optimized for our purpose. The self-consistent band struc- tures, 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 1 I. INTRODUCTION The discovery of superconductivity above 30K in La2?xBaxCuO4 by Bednorz and Mu?ller [1] has stimulated intensive studies on various cuprates as well as the mechanism underlying the phenomenon of high-Tc superconductivity. A wide variety of speculations about its microscopic origin have been raised with the sole consensus of the apparently im- portant role of the CuO2 layer (and, of course, the pairing of charge carriers) which is the basic building block of high-Tc cuprates. Even for the normal (above Tc) state of the high- Tc cuprates, the controversy as to whether it is a Fermi liquid or some other novel states has