Probing the metallic state, magnetic anisotropy, and large Curie temperature in CaCuFeReO6: Strain engineering

Rhenium-based double perovskite oxides (DPOs) are a particularly fascinating class of materials because of high carrier spin polarization, large magnetic anisotropy energy (MAE), and complex electrical behavior along with high Curie temperature ( T C ). Herein, we discussed the impact of biaxial ([110]) strain ranging from − 5% to ＋ 5% along the a b -plane on the electronic and magnetic properties of CaCuFeReO 6 (CCFRO) DPO using a b - i n i t o calculations. The unstrained system exhibits a ferrimagnetic (FiM) spin ordering as an energetically stable magnetic ground state due to electron hopping between Fe + 3 /Re + 5 t 2 g and Cu + 2 e g orbitals along with a metallic electronic state. Moreover, [010] ( b -axis) is the magnetic easy axis that produces the MAE of 5.36 meV, giving a giant MAE constant of 1.97 × 1 0 7 erg/cm 3 . The evaluated partial spin-magnetic moment on the Cu1/Cu2/Fe/Re ion is 0.14/0.44/4.04/ − 0 . 64 μ B , where “ − ” sign on the Re moment means that its spin is antiparallel to the other ions, verifying the FiM ordering in the system. Also, the e g , t 2 g / e g , and t 2 g orbital characteristics of Cu + 2 , Fe + 3 , and Re + 5 ions are visible in the spin-magnetization density iso-surfaces plots, respectively. Using the classical Heisenberg model, the computed T C for the unstrained structure is 576 K, which is quite close to the experimentally reported value of 567 K. In addition, it is shown that the FiM metallic behavior in the motif is robust against biaxial ([110]) strain within the considered range. It has also been revealed that T C increased to 5.73%/3.30% for the considered range of − 5% compressive/＋5% tensile strain due to improved structural distortions.