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Pressure-induced phase transitions in Co3O4: a first-principles study
Yaping Xie1,2, Ming Li2, Cong Li1,3
1Key Laboratory of Intelligent Optoelectronic Devices and Chips of Jiangsu Higher Education Institutions, School of Physical Science and Technology, Suzhou University of Science and Technology, Suzhou, 215009, China. cong.li@usts.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|March 23, 2026
Summary
Cobalt oxide (Co3O4) undergoes significant structural and magnetic changes under high pressure. High pressure drives transitions from antiferromagnetic to ferromagnetic states, followed by magnetic collapse in new phases.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Cobalt oxide (Co3O4) is a crucial transition-metal oxide with significant applications in catalysis and energy storage.
- Understanding its behavior under extreme conditions like high pressure is vital for exploring new functionalities.
Purpose of the Study:
- To systematically investigate the structural stability, phase transitions, magnetic evolution, and electronic properties of Co3O4 under high pressure (0-100 GPa).
- To elucidate the interplay between crystal structure, coordination environment, and magnetism in Co3O4.
Main Methods:
- Utilized evolutionary *ab initio* structural searches combined with first-principles calculations.
- Analyzed structural stability, phase transitions, magnetic states, and electronic properties across a wide pressure range.
Main Results:
- Identified pressure-induced phase transitions from cubic *Fd*3̄*m* to orthorhombic *Fddd* and subsequently to monoclinic *P*21/*c* structures.
- Observed a pressure-driven evolution of magnetic ground state from antiferromagnetic to ferromagnetic, followed by magnetic collapse.
- Detailed the role of Co-O hybridization, 3d bandwidth, and coordination changes in driving these transitions.
Conclusions:
- Established a comprehensive temperature-pressure phase diagram for Co3O4.
- Demonstrated the intrinsic coupling between crystal structure, coordination, and magnetism under pressure.
- Provided insights into high-pressure phase transitions in spinel-type transition-metal oxides.
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