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Predicting crystal structures ab initio: group 14 nitrides and phosphides.

Judy N Hart1, Neil L Allan, Frederik Claeyssens

  • 1School of Chemistry, University of Bristol, Bristol, BS8 1TS, United Kingdom. judy.hart@bristol.ac.uk

Physical Chemistry Chemical Physics : PCCP
|July 7, 2010
PubMed
Summary
This summary is machine-generated.

This study predicts crystal structures for group 14 nitrides and phosphides. Silicon and germanium phosphides show multiple low-energy structures, including hypervalent phosphorus, which requires further investigation.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Chemistry

Background:

  • Predicting crystal structures is crucial for understanding material properties.
  • Previous work successfully predicted structures for carbon nitride and phosphorus carbide.

Purpose of the Study:

  • To predict crystal structures for group 14 nitrides and phosphides with 1:1 stoichiometry.
  • To identify preferred local bonding environments in optimized structures.
  • To explore novel structures, including those with hypervalent phosphorus.

Main Methods:

  • Utilized a method based on trends in preferred local bonding environments from known binary compounds.
  • Applied the method to silicon and germanium nitrides and phosphides.
  • Considered hypervalent phosphorus structures, particularly for germanium phosphide.

Main Results:

  • Nitrides exhibit local bonding environments consistent with 3:4 stoichiometry.
  • Phosphides present multiple low-energy structural possibilities.
  • Hypervalent phosphorus structures were identified as energetically favorable for GeP.

Conclusions:

  • The study provides new structural predictions for group 14 nitrides and phosphides.
  • Hypervalent phosphorus is a key factor in the stability of germanium phosphide structures.
  • This research advances the understanding of bonding in these materials.