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Related Concept Videos

Valence Bond Theory02:42

Valence Bond Theory

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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Electron Configurations02:46

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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
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Electron Orbital Model01:18

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Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
The Aufbau Principle and Hund's Rule03:02

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To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the subshell of...
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Related Experiment Video

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Synthesis and Characterization of High c-axis ZnO Thin Film by Plasma Enhanced Chemical Vapor Deposition System and its UV Photodetector Application
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Published on: October 3, 2015

Orbital order in ZnV(2)O(4).

Tulika Maitra1, Roser Valentí

  • 1Institut für Theoretische Physik, J.W. Goethe-Universität, Max-von-Laue-Strasse 1, 60438 Frankfurt, Germany.

Physical Review Letters
|October 13, 2007
PubMed
Summary
This summary is machine-generated.

Recent controversy regarding the orbital order in frustrated spinel ZnV(2)O(4) is resolved. Spin-orbit coupling effects lead to a uniform orbital order and a net magnetic moment, clarifying previous theories.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Quantum Chemistry

Background:

  • Frustrated spinels like ZnV(2)O(4) exhibit complex orbital and magnetic behaviors.
  • Previous theoretical models have struggled to consistently explain the observed orbital order.

Purpose of the Study:

  • To investigate the orbital and magnetic ground state of ZnV(2)O(4) using advanced computational methods.
  • To resolve discrepancies in existing theories regarding the orbital ordering in this material.

Main Methods:

  • Ab initio density functional theory (DFT) calculations.
  • Inclusion of local density approximation with Hubbard U (LDA+U) for electronic correlations.
  • Consideration of relativistic spin-orbit (SO) coupling effects.

Main Results:

  • LDA+U calculations predict an A-type staggered orbital order with a cooperative Jahn-Teller distortion.
  • Incorporating SO effects unquenches the orbital moment, leading to a uniform orbital order.
  • The calculated net magnetic moment closely matches experimental values.

Conclusions:

  • Spin-orbit coupling and electronic correlations are crucial for determining the orbital structure in ZnV(2)O(4).
  • Ab initio DFT calculations, including SO effects, successfully reconcile theoretical predictions with experimental observations.
  • This study clarifies the orbital ordering mechanism in frustrated spinels.