A study of the spin reorientation with t–e orbital hybridization in SmCrO3

• The magnetization investigation shows the clear spin reorientation behaviors.
• An intense crystal filed splitting and exchange splitting exist in the Cr lattice.
• The structure distortion with the increase of super-exchange angle was discovered.
• The spin reorientation transitions happen correlated with orbital hybridization.

We present an experimental and computational study of SmCrO3 on the spin-reorientation transitions and spin orbital structures in the two different phase configurations. The experimental results reveal distinct spin reorientation transitions under different external fields. First-principles density functional theory calculations perform the existence of t–e orbital hybridization and the structure distortion during the phase transitions process. The spin reorientation transition was potentially driven by the correlated exchange splitting and the t–e orbital hybridization between Cr3+ and Cr3+ ions.