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Abstract Here, the electronic structures and magnetic properties of double perovskite Sr2NiTeO6 have been investigated using the first-principles calculations with three types of crystal structures, i.e., C2/m, I2/m, and P21/n,… Click to show full abstract
Abstract Here, the electronic structures and magnetic properties of double perovskite Sr2NiTeO6 have been investigated using the first-principles calculations with three types of crystal structures, i.e., C2/m, I2/m, and P21/n, respectively. The results indicate that the most stable phase is the monoclinic structure with P21/n space group. All phases exhibit semiconducting behavior with Ni2+ antiferromagnetic coupling. However, the 3d orbital split of Ni2+ is significantly different due to the different structural distortion, i.e., the one spin-channel of 3dz2 and 3dx2-y2 orbitals are unoccupied in C2/m phase, whereas they are 3dxy and 3dz2 orbitals in I2/m and P21/n phases.
Journal Title: Chemical Physics Letters
Year Published: 2020
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