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The Local Structure and Metal-Insulator Transition in a Ba3Nb5-xTixO15 System.

G M Pugliese1, F G Capone1, L Tortora1

  • 1Department of Physics, Sapienza University of Rome, P. le Aldo Moro 2, 00185 Roma, Italy.

Materials (Basel, Switzerland)
|July 9, 2022
PubMed
Summary

Titanium substitution in barium niobate causes significant local structural changes, leading to a metal-insulator transition. These structural changes, largely independent of temperature, highlight the role of disorder in tuning electronic properties.

Keywords:
TTB niobatesX-ray absorption spectroscopylocal structuremetal-insulator transition

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Crystallography

Background:

  • Filled tetragonal tungsten bronze (TTB) niobates exhibit interesting electronic properties.
  • Metal-insulator transitions are crucial phenomena in condensed matter physics.
  • Understanding local structure-property relationships is key to materials design.

Purpose of the Study:

  • To investigate the local structure of Ba3Nb5-xTixO15 (x = 0, 0.1, 0.7, 1.0) using Nb K-edge EXAFS.
  • To correlate structural modifications with the observed metal-insulator transition.
  • To determine the temperature dependence of the local structure in the range of 80-400 K.

Main Methods:

  • Nb K-edge extended X-ray absorption fine structure (EXAFS) measurements.
  • Temperature-dependent analysis of local atomic arrangements.
  • Calculation of mean square relative displacements (MSRDs) to assess bond stiffness.

Main Results:

  • Ti substitution significantly alters the local structure, inducing increased octahedral distortion around Nb.
  • Nb-O bonds become stiffer, and configurational disorder increases with Ti content.
  • Local structure modifications are largely temperature-independent between 80-400 K.

Conclusions:

  • A direct relationship exists between local structure, disorder, and electronic transport properties.
  • Ti substitution drives the metal-insulator transition in TTB niobates.
  • Disorder is a key parameter for tuning the electronic and potential thermoelectric properties of these materials.