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Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

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Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
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A perfect crystal, in theory, has a uniform structure with the same unit cell and lattice points throughout. However, any deviation from this periodic arrangement is known as an imperfection or defect. These defects can be categorized into three types: point, line, and plane defects.Point defects occur when there is a deviation from the ideal due to missing atoms, displaced atoms, or additional atoms. These imperfections might occur due to imperfect packing during crystallization or because of...
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Imperfections in Crystal Structure: Non-Stoichiometric Defects

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Hyperfine interactions at nitrogen interstitial defects in diamond.

M K Atumi1, J P Goss, P R Briddon

  • 1School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne, UK. mohammed.atumi@newcastle.ac.uk

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|January 15, 2013
PubMed
Summary

Investigating radiation damage in diamond, this study assessed electron paramagnetic resonance (EPR) centers WAR9 and WAR10. Calculations suggest current models for these nitrogen defects in irradiated diamond are problematic, requiring further research.

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Quantum Chemistry

Background:

  • Diamond exhibits extreme physical properties, making it suitable for particle detection.
  • Radiation damage is a critical factor in diamond's performance and longevity.
  • Electron paramagnetic resonance (EPR) centers WAR9 and WAR10 are observed in irradiated, nitrogen-containing diamond.

Purpose of the Study:

  • To theoretically assess the proposed structures of WAR9 and WAR10 EPR centers in irradiated diamond.
  • To evaluate the consistency of theoretical models with experimental data, including hyperfine interactions and thermal stability.
  • To explore alternative structural assignments for these nitrogen-related defects.

Main Methods:

  • Utilized the AIMPRO density functional code for theoretical calculations.
  • Calculated hyperfine interaction tensors for proposed defect structures.
  • Compared theoretical predictions with experimental EPR spectra and thermal stability data.

Main Results:

  • Calculated hyperfine interactions for WAR9 align with experimental values, but thermal stability poses challenges for the proposed assignment.
  • The theoretical model for WAR10 shows discrepancies in the principal directions of the hyperfine tensor compared to experimental observations.
  • No convincing alternative structural models for WAR9 and WAR10 were identified.

Conclusions:

  • The current theoretical assignments for WAR9 and WAR10 nitrogen split-interstitial centers in irradiated diamond require re-evaluation.
  • Further theoretical and experimental investigations are needed to accurately determine the structures of these radiation-induced defects.
  • Understanding these defects is crucial for optimizing diamond's use in radiation environments.