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| Effect of spinorbit coupling on magnetic and electronic properties of double perovskite Ba2CoOsO6 |
| LI Hongping, SUN An, ZHANG Yaoming, GUO Baochang |
| School of Materials Science and Engineering, Jiangsu University, Zhenjiang, Jiangsu 212013, China |
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Abstract The crystal structure, electronic structure and the effect of spinorbit coupling (SOC) on the magnetic and electronic properties of double perovskite Ba2CoOsO6 were systematically investigated by firstprinciples calculations. Through the coupling analysis of electron structure and spin orbit, the influence on the macroscopic physical properties was discussed. The results show that Ba2CoOsO6 is antiferromagnetic semiconductor material with narrow band gap and disordered Os1/Co1 defects. The electronic structure analysis confirms that the charge combination of Ba2CoOsO6 is Ba2+2Co2+Os6+O2-6, which verifies the existence of Co2+ and Os6+. The spin magnetic moment of Co and Os ions is decreased by SOC, and the band gap is narrowed. The results of firstprinciples calculations show that the effect of spinorbit coupling on electronic structure and electromagnetic properties can not be ignored. Compared with other methods, the calculated values are closer to the results of experimental analysis, which can verify the theoretical calculation.
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