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This research aims to investigate how pressure affects the structural phases of Co3O4 using advanced computational methods.

March 13, 2026Physical Chemistry Chemical Physics1 citations

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Pressure-Induced Phase Transitions in Co 3 O 4 : a First-principles Study

YXYaping XieNorth China University of Science and Technology MLMing LiUniversity of Southern California CLCong LiSuzhou University of Science and Technology

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This research aims to investigate how pressure affects the structural phases of Co3O4 using advanced computational methods.
Conducted evolutionary ab initio structural searches
Utilized first-principles calculations to analyze Co3O4
Examined phase transitions under varying pressure conditions
Identified multiple phase transitions in Co3O4 under pressure
Provided computational insights into the stability of different phases
Demonstrated potential applications in catalysis and energy storage

Abstract

Co 3 O 4 is an important transition-metal oxide with wide applications in catalysis and energy storage. In this work, using evolutionary ab initio structural searches combined with first-principles calculations, we systematically investigated...

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Pressure-Induced Phase Transitions in Co 3 O 4 : a First-principles Study

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