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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Related Experiment Video

Updated: Jul 19, 2026

Radio Frequency Magnetron Sputtering of GdBa2Cu3O7&#8722;&#948;/ La0.67Sr0.33MnO3 Quasi-bilayer Films on SrTiO3 (STO) Single-crystal Substrates
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Radio Frequency Magnetron Sputtering of GdBa2Cu3O7−δ/ La0.67Sr0.33MnO3 Quasi-bilayer Films on SrTiO3 (STO) Single-crystal Substrates

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A tight-binding method for predicting magnetic ordering in Gd-containing solids: Application to GdB2C2.

Lindsay E Roy1, Timothy Hughbanks

  • 1Department of Chemistry, Texas A&M University, PO Box 30012, College Station, Texas 77842-3012, USA.

The Journal of Physical Chemistry. B
|October 13, 2006
PubMed
Summary

We developed a computational method to study magnetic interactions in Gadolinium (Gd) systems. This approach accurately predicts antiferromagnetic ordering in GdB2C2, aligning with experimental findings.

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

An Aptamer-based Sensor for Unchelated Gadolinium(III)

Published on: January 9, 2017

Area of Science:

  • Computational materials science
  • Condensed matter physics
  • Quantum chemistry

Background:

  • Understanding magnetic exchange coupling is crucial for designing advanced materials.
  • Gadolinium (Gd)-containing systems exhibit complex magnetic behaviors due to d-f electron interactions.
  • Accurate theoretical methods are needed to predict magnetic ordering in these materials.

Purpose of the Study:

  • To present a novel computational method for calculating d-f mediated exchange coupling in Gd-based materials.
  • To validate the method by comparing its results with spin density functional calculations.
  • To predict the magnetic ordering of Gadolinium Diboride Dicarbide (GdB2C2).

Main Methods:

  • Developed a spin-dependent extended Hückel-tight binding (EHTB) method.
  • Calibrated EHTB parameters using spin density functional calculation (SDFT) energy gaps for a model Gd compound.
  • Applied the validated EHTB method to solid-state GdB2C2 with various 4f7 moment orderings.

Main Results:

  • The EHTB method accurately reproduces SDFT energy gaps for different spin patterns.
  • A good agreement was observed between SDFT and EHTB for spin-pattern energy distributions.
  • Calculations for GdB2C2 suggest antiferromagnetic ordering of the 4f7 moments.

Conclusions:

  • The developed EHTB method is a reliable tool for computing d-f mediated exchange coupling in Gd systems.
  • The predicted magnetic structure for GdB2C2 is consistent with experimental neutron diffraction data.
  • This work provides insights into the magnetic properties of GdB2C2 and similar materials.