High-pressure tuning of electronic structures, stability and mechanical properties of plutonium oxides: a DFT+U study
Abstract
) under 50-150 GPa. Results show that increasing pressure enhances electron delocalization of Pu oxides, reducing compressibility and improving ductility. During pressure-induced structural phase transitions, most oxides exhibit altered metallicity and stability, decreased chemical activity, and dominant Pu-O anti-bonding interactions. Electron contributions of different spin states depend on the oxide structure and type, and α-crystal systems of Pu oxides are more rigid than β-crystal systems, with weaker bond coordination and stronger delocalization. This work provides novel insights into pressure-modulated structure-property relationships of Pu oxides, laying a theoretical foundation for understanding 5f electron correlation effects and guiding the design of Pu-based materials under extreme conditions.
Fields of Study & Subjects
Nuclear Materials and Properties
Rare-earth and actinide compounds
Boron and Carbon Nanomaterials Research
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 5
- Pages
- 3576–3587
- Publication date
- 1 January 2026
- Language
- EN