Expansion research on half-metallic materials in double perovskites of Sr 2 BB ′O 6 ( B = Co, Cu, and Ni; B ′ = Mo, W, Tc, and Re; and BB ′ = FeTc)
Copyright policy )Expansion research on half-metallic materials in double perovskites of Sr 2 BB ′O 6 ( B = Co, Cu, and Ni; B ′ = Mo, W, Tc, and Re; and BB ′ = FeTc)
Abstract Calculations with full structural optimization were conducted by generalized gradient approximation (GGA) with correlation effect correction (GGA + U ) based on density functional theory. The stable structures, magnetic stable phases, and electronic structures of the double perovskites of Sr 2 BB ′O 6 ( B = Co, Cu, and Ni; B ′ = Mo, W, Tc, and Re; and BB ′ = FeTc) were investigated. All compounds, except for Sr 2 NiMoO 6 and Sr 2 NiWO 6 , can be half-metallic (HM) materials in the GGA scheme; Sr 2 NiMoO 6 and Sr 2 NiWO 6 are ferromagnetic (FM) insulators. Sr 2 FeTcO 6 , Sr 2 CoWO 6 , and Sr 2 NiTcO 6 are stable ferrimagnetic (FiM)–HM compounds in the GGA and GGA + U schemes. Given the small energy difference between their antiferromagnetic and FiM states, Sr 2 CoTcO 6 , Sr 2 CuMoO 6 , Sr 2 NiMoO 6 , Sr 2 NiWO 6 , and Sr 2 NiReO 6 can coexist. The mechanisms of the HM–FiM properties can be described by d – d ′ hybridization with double-exchange interaction.
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