Magnetic anisotropy in 5d transition metal-porphyrin molecules

• 作者: Yan-Wen Zhang Gui-Xian Ge Hai-Bin Sun Jue-Ming Yang Hong-Xia Yan Long Zhou Jian-Guo Wan Guang-Hou Wang
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（4）
• 所属期刊栏目: CONDENSED MATTER:ELECTRONIC STRUCTURE,ELECTRICAL,MAGNETIC,AND OPTICAL PROPERTIES
• 页码范围: 578-582
• 页数: 5页
• 语种: 英文
• DOI: 10.1088/1674-1056/abcf9c

摘要

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.