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Bond-Valence-Driven Model for Highest Infrared-Active Optical Phonon Frequency in Complex Oxides.

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The Journal of Physical Chemistry Letters
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We developed a physics-based model to accurately predict the highest infrared-active optical phonon frequency (νmax) in polar crystals. This framework enables precise tuning of infrared optical materials for advanced applications.

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Crystallography

Background:

  • The highest infrared-active optical phonon frequency (νmax) is crucial for infrared optical properties, thermal transport, and photon-phonon interactions in polar crystals.
  • Existing predictive methods for νmax lack accuracy, efficiency, and broad applicability across different material systems.

Purpose of the Study:

  • To develop a robust, physics-informed framework for accurate prediction of νmax.
  • To extend the framework for predicting temperature and doping effects on νmax.
  • To enable the design of infrared-transparent materials with tunable transmission windows.

Main Methods:

  • Synergizing bond valence theory with intrinsic crystallographic parameters.
  • Validating the model across over 100 complex oxides and 12 doped material systems.
  • Extending the framework to incorporate temperature and doping effects.

Main Results:

  • Achieved exceptional agreement between predicted and experimental/first-principles-calculated νmax values.
  • Demonstrated accurate prediction of infrared absorption edges.
  • Showcased the model's ability to predict νmax in doped and temperature-varying systems.

Conclusions:

  • The developed framework offers a universal strategy for accelerating the discovery and optimization of infrared optical materials.
  • The model facilitates precise tuning of νmax through compositional engineering.
  • This work provides a pathway for designing advanced materials for thermal management, photonics, and radiative coatings.