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Suppression of Pressure-Induced Phase Transitions in a Monoclinically Distorted LiNbO3-Type CuNbO3 by Preference for
Masayuki Fukuda1, Hidenobu Murata2, Takumi Nishikubo1,3
1Laboratory for Materials and Structures, Tokyo Institute of Technology, Midori-ku, Yokohama 226-8503, Japan.
Copper niobate (CuNbO3) did not undergo expected phase transitions under high pressure. Calculations revealed that the unique triangular coordination of copper suppressed these transitions, highlighting the role of coordination environments in material behavior.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Solid State Chemistry
Background:
- LiNbO3-type compounds commonly exhibit phase transitions under high pressure.
- Understanding pressure-induced phase transitions is crucial for designing novel materials.
Purpose of the Study:
- To investigate pressure-induced phase transitions in CuNbO3.
- To elucidate the factors suppressing phase transitions in this material.
Main Methods:
- Experimental high-pressure measurements up to 32.4 GPa.
- Computational investigations using density functional theory (DFT).
Main Results:
- CuNbO3 did not transition to GdFeO3-type or NaIO3-type structures, unlike related compounds.
- DFT calculations indicated suppressed phase transitions due to a stable CuO3 triangular coordination environment.
- The preference for triangular coordination lowered the total internal energy of CuNbO3.
Conclusions:
- The coordination environment of ions significantly influences pressure-induced phase transitions.
- CuNbO3's stability under pressure is attributed to its unique copper coordination.
- This finding offers insights into controlling material properties via coordination engineering.
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