Strain induced ferroelectricity in GdN: first-principles calculations

Area of Science:

• Condensed Matter Physics
• Materials Science
• Computational Materials Science

Background:

• Gadolinium Nitride (GdN) is a material with a simple rock-salt structure.
• Exploring strain effects on material properties is crucial for discovering new functionalities.

Purpose of the Study:

• To investigate the induction of ferroelectricity in GdN using epitaxial tensile strain.
• To analyze the strain-dependent electronic and magnetic properties of GdN.

Main Methods:

• First-principles density functional calculations.
• Generalized gradient approximation functional including on-site Coulomb interaction for 4f orbitals.
• Phonon spectra analysis.

Main Results:

• Ferroelectric polarization can be induced in GdN by epitaxial tensile strain.
• The induced polarization is sensitive to the applied strain.
• Calculated phonon spectra confirm the ferroelectric nature.
• Electronic structure and magnetic properties are modulated by strain.

Conclusions:

• Epitaxially strained GdN exhibits ferroelectric properties.
• GdN thin films under tensile strain are potential candidates for multiferroic applications.