Magnetic and ferroelectric orders in strained Gd1/2Na1/2TiO3: First-principles calculations

Abstract

The emergent magnetic and ferroelectric orders in A-site ordered Gd 1/2 Na 1/2 TiO 3 under lattice strain are investigated using the first-principles calculations. It is revealed that the lattice prefers the perovskite structure with alternatively stacked Ga-O and Na-O layers along the b-axis and the ground spin state favors the G-type antiferromagnetic (G-AFM) order. The ac-plane biaxial strain can remarkably tune the amplitude of ferroelectric polarization, while the G-AFM spin structure is robustly unaffected. The 64% strains can trigger the change of polarization up to 650% relative to the polarization value of unstrained structure. The present work suggests a possible scenario to control emergent multiferroic behaviors in Gd 1/2 Na 1/2 TiO 3 via lattice strain. V