Ab initio calculations of the electronic structure of cuprates using large scale cluster techniques

Details Ab initio calculations of the electronic structure of cuprates using large scale cluster techniques Ab initio calculations of the electronic structure of cuprates using large scale cluster techniques

2007-11-10

arxiv.org/abs/0711.1606v1

Physics

Condensed Matter

Superconductivity

16 pages, 13 figures

Scientific paper

The local electronic structures of La2CuO4, three members of the Yttrium-family (YBa2Cu3O6, YBa2Cu3O7, and YBa2Cu4O8), and to some extent of Nd2CuO4 have been determined using all-electron ab-initio cluster calculations for clusters comprising up to thirteen planar copper atoms associated with their nearest planar and apical oxygen atoms. Spin-polarized calculations in the framework of density functional theory have enabled an estimation of the superexchange couplings J. Electric field gradients at the planar copper sites are determined and their dependence on the occupation of the various atomic orbitals are investigated in detail. The changes of the electronic field gradient and of the occupation of orbitals upon doping are studied and discussed. Furthermore, magnetic hyperfine fields are evaluated and disentangled into on-site and transferred contributions, and the chemical shifts at the copper nucleus are calculated. In general the results are in good agreement with values deduced from experiments except for the value of the chemical shift with applied field perpendicular to the CuO2-plane.

Affiliated with

Also associated with

No associations

Rating

Ab initio calculations of the electronic structure of cuprates using large scale cluster techniques 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 calculations of the electronic structure of cuprates using large scale cluster techniques, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab initio calculations of the electronic structure of cuprates using large scale cluster techniques will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-27735