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

Abstract

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.

References in corpus (6)

• Fermi-liquid ground state in n-type copper-oxide superconductor Pr0.91Ce0.09LaCuO4-y
• First-Principles Calculations of Hyperfine Interactions in La_2CuO_4
• Superconductivity and Spin Fluctuations in the Electron-Doped Infinitely-Layered High Tc Superconductor Sr${}_0.9$La${}_0.1$CuO${}_2$ (Tc=42K)
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• First-Principles Calculation of Electric Field Gradients and Hyperfine Couplings in YBa2Cu3O7
• Electric field gradients from first-principles and point-ion calculations

Cited by in corpus (1)

• Distribution of electrons and holes in cuprate superconductors as determined from ${}^{17}$O and ${}^{63}$Cu nuclear magnetic resonance