First-principles investigation of the electronic structure and magnetism in double perovskite SrCaNiTeO 6

This study employs the first-principles calculation method to systematically investigate the electronic, magnetic, mechanical, and optical properties of the double perovskite SrCaNiTeO 6 , and explores the role of the Hubbard U parameter in correcting strong correlation effects. The calculation results show that for [Formula: see text] [Formula: see text]eV, the calculated lattice parameters are in good agreement with the experimental. The material is an antiferromagnetic semiconductor, exhibiting antiparallel Ni-site magnetic moments of [Formula: see text] [Formula: see text] [Formula: see text], a vanishing total magnetic moment, and a semiconductor band gap of 0.394[Formula: see text]eV. After considering the U correction, the bulk modulus of the material decreases, while the shear modulus and Young’s modulus increase, indicating a transition in its mechanical behavior from ductile to brittle. The optical properties exhibit a decrease in both the static dielectric constant and refractive index. In summary, this study not only confirms that SrCaNiTeO 6 is an antiferromagnetic semiconductor but also reveals the intrinsic connection between its strongly correlated electronic behavior and multifunctional properties. This provides crucial theoretical guidance for the experimental synthesis of this material and subsequent device design.