First principles study of local electronic and magnetic properties in pure and electron-doped Nd$_2$CuO$_4$

Physics – Condensed Matter – Superconductivity

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

Scientific paper

10.1088/0953-8984/18/31/038

The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with different multiplicities enable a detailed study of the charge and spin density distributions, using clusters that comprise up to 13 copper atoms in the CuO2plane. Electron doping is simulated by two different approaches and the resulting changes in the local charge distribution are studied in detail and compared to the corresponding changes in hole doped La2CuO4. The electric field gradient (EFG) at the copper nucleus is investigated in detail and good agreement is found with experimental values. In particular the drastic reduction of the main component of the EFG in the electron-doped material with respect to LaCuO4 is explained by a reduction of the occupancy of the 3d3z^2-r^2 atomic orbital. Furthermore, the chemical shieldings at the copper nucleus are determined and are compared to results obtained from NMR measurements. The magnetic hyperfine coupling constants are determined from the spin density distribution.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

First principles study of local electronic and magnetic properties in pure and electron-doped Nd$_2$CuO$_4$ 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 First principles study of local electronic and magnetic properties in pure and electron-doped Nd$_2$CuO$_4$, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First principles study of local electronic and magnetic properties in pure and electron-doped Nd$_2$CuO$_4$ will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-104753

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.