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Polar Nitride Perovskite LaWN3-δ with Orthorhombic Structure.

Xuefeng Zhou1, Wenwen Xu1, Zhigang Gui1

  • 1Department of Physics & Academy for Advanced Interdisciplinary Studies, Southern University of Science & Technology, Shenzhen, Guangdong, 518055, China.

Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|May 2, 2023
PubMed
Summary

Researchers synthesized high-quality lanthanum tungsten nitride perovskite (LaWN₃) samples under high pressure, resolving its crystal structure and uncovering its ferroelectric properties. This work clarifies ambiguities in nitride perovskite materials.

Keywords:
LaWN3high-pressure synthesisnitride perovskitespolar structure

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Area of Science:

  • Solid State Chemistry
  • Materials Science
  • Crystallography

Background:

  • Lanthanum tungsten nitride perovskite (LaWN₃) is a predicted ferroelectric material with potential applications.
  • Unresolved crystal structure and nitrogen deficiency cause property ambiguities.

Purpose of the Study:

  • To synthesize high-quality LaWN₃ samples.
  • To definitively resolve the crystal structure and understand properties of LaWN₃.
  • To investigate the role of nitrogen deficiency in structural stability and electronic properties.

Main Methods:

  • High-pressure synthesis of LaWN₃ samples.
  • X-ray diffraction and other characterization techniques.
  • First-principles theoretical calculations.

Main Results:

  • Successfully synthesized high-quality LaWN₃ samples.
  • Determined the orthorhombic Pna2₁ crystal structure with polar symmetry.
  • Identified atomic polarization along the c-axis driven by W-N orbital hybridization.
  • Revealed a direct bandgap responsible for semiconducting behavior.
  • Established the link between nitrogen deficiency, structural stability, and electronic properties.

Conclusions:

  • The study resolves structural and electronic ambiguities in LaWN₃.
  • Findings provide insights into the broader family of nitride perovskites.
  • LaWN₃ exhibits unique ferroelectric and semiconducting properties due to its specific crystal structure and electronic interactions.