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An Aptamer-based Sensor for Unchelated Gadolinium(III)
05:15

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Published on: January 9, 2017

Electron correlation beyond the local density approximation: self-interaction correction in gadolinium.

H Mirhosseini1, A Ernst, J Henk

  • 1Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle (Saale), Germany. hossein@mpi-halle.de

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 12, 2011
PubMed
Summary
This summary is machine-generated.

Self-interaction correction (SIC) accurately predicts gadolinium

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Area of Science:

  • Condensed matter physics
  • Surface science
  • Computational materials science

Background:

  • Accurate modeling of localized 4f electron states is crucial for understanding magnetic materials.
  • Previous methods like local spin-density approximation (LSDA) have limitations in describing electron correlation.
  • Gadolinium's (0001) surface exhibits complex magnetic and electronic properties.

Purpose of the Study:

  • To investigate the magnetic and structural properties of the gadolinium (0001) surface.
  • To evaluate the impact of self-interaction correction (SIC) beyond LSDA.
  • To explore the influence of surface relaxations and electronic correlations on magnetic properties and surface states.

Main Methods:

  • First-principles calculations.
  • Self-interaction correction (SIC) for 4f states.
  • Monte Carlo simulations for Heisenberg exchange parameters and Curie temperature.
  • Relativistic multiple scattering approach.

Main Results:

  • Ferromagnetic ground state of gadolinium (0001) surface correctly predicted with SIC.
  • Surface relaxations significantly affect exchange parameters and Curie temperature.
  • SIC profoundly influences d surface state dispersion due to 4f-5d hybridization.
  • Transition state approximation with orbital relaxation shows best agreement with photoemission experiments.
  • Rashba spin-orbit coupling in d surface states is accurately captured.

Conclusions:

  • SIC is essential for accurate prediction of magnetic and electronic properties of gadolinium surfaces.
  • Surface effects play a critical role in determining magnetic ordering temperatures.
  • The employed relativistic methods provide a robust framework for studying surface phenomena in magnetic materials.