Phase-transition-driven ferroic response in 2D CuMnP₂Se₆ under ultra-low electric fields

Area of Science:

• Materials Science
• Condensed Matter Physics
• Solid State Chemistry

Background:

• Low-field electric control of magnetic phase transitions is crucial for energy-efficient spintronics and non-volatile memory.
• Weak magnetoelectric coupling in existing 2D multiferroics limits practical applications.

Purpose of the Study:

• To identify novel 2D multiferroic materials with robust in-plane polarization for enhanced magnetoelectric coupling.
• To investigate the potential for low-field electric control of magnetic properties in these new materials.

Main Methods:

• Crystal structure prediction using computational methods.
• High-throughput first-principles calculations to analyze material properties.
• Investigation of ferroelectric and magnetic phase transitions.

Main Results:

• Identification of four new bimetallic thio(seleno)phosphate multiferroics: XMnP2(S/Se)6 (X = Cu, Au).
• Discovery of robust in-plane spontaneous polarization in these materials, mitigating depolarization effects.
• CuMnP2Se6 exhibits two stable ferroelectric phases with switchable polarization and magnetic order, controllable by electric fields as low as ~0.001 V/Å.
• Achieved a low energy barrier (~49 meV/f.u.) for polarization reversal and magnetic transition, with a magnetoelectric coefficient of ~0.04 G⋅cm/V.

Conclusions:

• The identified 2D multiferroics offer a promising platform for electric-field-driven magnetism.
• These materials demonstrate a viable strategy for realizing practical applications in spintronics and memory devices under feasible conditions.