Magnetic Anisotropy Of Transition Metal Functionalized 2D Organic Frameworks

Studies of nanoscopic magnetic structures and their properties are extremely vigorous in recent years for the dramatic increasing requirement of the magnetic data storage.The key issue to increase the magnetic storage density is to improve the magnetic anisotropy energy(MAE)of per unit to inhibit magnetization reversal and,hence,loss of information.But,the high MAE required a stronger magnetic field of the write head.For the practical applications at room temperature,it is crucial to find magnetic nanostructures with MAE up to 30-50 me V.In particular,it is important to find an efficient method to control the magnetic anisotropy energy.In order to find nanostructures with suitable MAE,extensive studies have been devoted in theory and experiment.It is well known that an appreciable MAE can be induced by reducing symmetry and low-dimensionality.In this paper,we investigated the MAE of TM functionalized 2D phthalocyanine(Pc)networks based on first-principles calculations.Due to the strong spin orbital coupling(SOC),the 5d-TMPc performed great MAE,and the arrangement of d orbital can influence the MAE dramatically.We introduces an oxygen atom to functionalized 2D metallophthalocyanine(O-TMPc)networks based on the investigation of TMPc,and show an efficient approach to modulate the MAE through rearranging the d-orbtials of metal atoms.According to our results,the d-orbital of TM atom changes dramatically when the O atom embedded.In those systems,the MAE appears a linear tendency to the distance between O and metal atom.Intriguingly,we found that the distance performs a linear variation by applying an external electronic field.Our studies show a more efficient approach to modulate the MAE through rearranging the d-orbtials of metal atoms than traditional method.Furthermore,we use the halogen atom to replace the oxygen atom to modulate the MAE,and prove the interaction between halogen atom and metal atom is the key to regulate the MAE.We investigate a new metal organic framework by the method we used before.Even though the network can not performed a great MAE,but it proved the rearrangement of d-orbital can modulate the MAE efficient.