Journal
SOLID STATE COMMUNICATIONS
Volume 294, Issue -, Pages 29-35Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2019.03.001
Keywords
Ba2HoReO6; DFT plus U; Half-metallic; Spintronic applications
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The full-potential linearized augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT) have been employed to study the structural, magnetic and electronic properties of double perovskite-based rare earth compound Ba2HoReO6, those properties were determined by generalized gradient (PBE-GGA) and GGA + U approximations for the exchange-correlation functional. According to obtained results, Ba2HoReO6 ordered double perovskite compound shows a half-metallic behavior with the indirect energy-gap value equal to 0.32 eV in spin down bands, located at (LV-G C) direction with integer magnetic moment amounts to 6.0 mu B using GGA approximation. On the other hand, using GGA + U approximation, Ba2HoReO6 has a metallic behavior when U=2, 4 and 6 eV. While its character changes when U=8eV, and then become half-metallic behavior with direct energy-gap equal to 1.93eV in spin-up bands, located at (Gamma(V)-Gamma(C)) direction, with magnetic moment amounts to 2.0 mu B at U=8eV. The results obtained concerning these different properties are the first prediction of Holmium rare-earth based double perovskite Ba2HoReO6. Our compound is identified as potential candidate for spintronic applications and high-performance electronic devices.
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