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Improving the Calculations of Electronic and Magnetic Properties of Sr2CrMoO6 Double-Perovskite with LDA+U and mBJ Potential

Author: D. M. Hoat

The structural, elastic, electronic, and magnetic properties of Sr2CrMoO6 have been studied using first-principles calculations based on the full-potential linearized augmented plane-wave method. Spin-polarized local density approximation (LDA) is adopted to treat the exchange-correlation electron interactions. Our optimized structural parameters are in good agreement with other theoretical and experimental parameters available in the literature. The studied compound is elastically ductile and anisotropic. To obtain more accuracy in the results of the electronic and magnetic properties, the Hubbard-corrected LDA (LDA+U) and Tran–Blaha modified Becke–Johnson (mBJ) exchange potentials are also employed, which predict the half-metallicity with a perfect spin polarization of 100% in Sr2CrMoO6, whereas it is only nearly half-metallic as calculated by the LDA. The half-metallic band gaps obtained through mBJ and LDA+U are 2.374 eV and 1.980 eV, respectively. The magnetic results show the antiferromagnetic interactions between the Cr3+ and Mo5+ ions, whereas the contribution of the Sr2+ and O2− ions are negligible.