%A Yan-Wen Zhang(张岩文), Gui-Xian Ge(葛桂贤), Hai-Bin Sun(孙海斌), Jue-Ming Yang(杨觉明), Hong-Xia Yan(闫红霞), Long Zhou(周龙), Jian-Guo Wan(万建国), and Guang-Hou Wang(王广厚) %T Magnetic anisotropy in 5d transition metal-porphyrin molecules %0 Journal Article %D 2021 %J Chin. Phys. B %R 10.1088/1674-1056/abcf9c %P 47501- %V 30 %N 4 %U {https://cpb.iphy.ac.cn/CN/abstract/article_123454.shtml} %8 2021-03-16 %X Single molecule magnets (SMMs) with large magnetic anisotropy energy (MAE) have great potential applications in magnetic recording. Using the first-principles calculations, we investigate the MAE of 5d transition metal-porphyrin-based SMMs by using the PBE and PBE+U with different U values, respectively. The results indicate that W-P, Re-P, Os-P, and Ir-P possess the considerably large MAE among 5d TM-P SMMs. Furthermore, the MAE of 5d TM-P can be facilely manipulated by tensile strain. The reduction of the absolute value of MAE for Ir-P molecule caused by tensile strain makes it easier to implement the writing operation. The decreasing of the occupation number of minority-spin channels of Ir-dx2-y2 orbital leads the MAE to decrease when the tensile strain increases.