Dresden 2020 – wissenschaftliches Programm
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MA 39.2: Vortrag
Mittwoch, 18. März 2020, 15:15–15:30, HSZ 403
First principles calculations and Monte Carlo simulations of half-metallic CaCu3Fe3Re2O12 quadruple perovskite — •Duo Wang1, Saurabh Ghosh2, and Biplab Sanyal1 — 1Uppsala University, Uppsala, Sweden — 2SRM University, Chennai, India
Materials that have high spin-polarized conduction electrons at room temperature are very important for spintronic developments. Wentin Chen et al. have synthesized the quadruple perovskite CaCu3Fe3Re2O12, which shows half-metallic electronic structure, large magnetization and very high Curie temperature (up to 560K). We have performed density functional calculations on the ground state structure (CaCu2+(↑)3Fe3+(↑)2Re5+(↓)2O12), and calculated interatomic exchange interactions with the Full-Potential Linear Muffin-Tin Orbital (FP-LMTO) method. We find that both JRe−Cu and JRe−Fe show strong antiferromagnetic coupling along with ferromagnetic coupling between Fe moments. This is consistent with ferrimagnetic nature of A2FeReO6 (A=Ca, Sr and Ba, respectively) double perovskite that the high Curie temperature indicate strong antiferromagnetic couplings. We also performed Monte Carlo simulations using the exchange parameters obtained from the FP-LMTO method. The magnetic transition temperature is found to be 295K. Besides that, the size of A-site cation will affect the crystal structure, magnetism, exchange interactions and also magnetic ordering temperature. Calculations to replace A-site atom (Ca) are ongoing.