Theoretical Study Of Magnetic Organic Materials

The first chapter of this article is a brief introduction to the origin of magnetic magnetism,the classification of magnetic properties,and the derivation of some basic magnetic concepts.In addition,the MAE value of the two polymer of a heavy transition metal atom with a heavy transition metal atom and a heavy transition metal atom in the Salophen molecule is studied in this paper.Therefore,the introduction part also illustrates the derivation of the MAE value.The research is mainly applied to the basic unit of the magnetic storage device.In the introduction,we also explain some basic storage methods such as magnetic storage longitudinal and vertical recording,and understand some basic storage media.In the second chapter,we mainly know the density functional theory.In summary,we studied the electronic and magnetic properties of the TM@Sal and TM₂@Sal molecules,based on first-principles calculations.It was found that the MAEs of the TM@Sal molecules are small and mostly negative.Interestingly,the dimerization of two TM atoms in a TM₂@Sal molecule results in significant enhancement of the MAE.In particular,the Os2@Sal and Ir2@Sal molecules possess giant MAEs of 41.6 and 51.4 me V,respectively.Analysis of the electronic structures reveals that both the spin moment and large MAE are dominated by the specific SOC effect in top Os and Ir atoms.Such large MAEs guarantee these molecules to be used in molecular spintronics devices at room temperature.