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

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

1994-09-20

arxiv.org/abs/cond-mat/9409082v1

Physics

Condensed Matter

14 pages, RevTeX v3.0, 8 figures (appended in postscript file), SNUTP 94-89

Scientific paper

10.1103/PhysRevB.51.3886

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]

Affiliated with

Also associated with

No associations

Rating

Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa_2Cu_3O_7 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa_2Cu_3O_7, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa_2Cu_3O_7 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-668120