New SubmissionA systematic first-principles study of single molecule metallocenes with 4d transition metal atoms

Single molecule magnets are important class of physical systems with potential application as spintronics devices such as magnetic memory devices, single electron transistors, quantum sensors etc. A necessary prerequisite for any realistic device application is that the quantum states of the molecule remain stable. The stability of information coded in a magnetic state of the molecule crucially depends on its anisotropic properties. In this work, using first-principles density functional theory, we present a systematic study of several metallocene complexes with 4d transition metal atoms. In particular, we focus on the dependance of magnetic anisotropy as a function of d-electron fillings. Furthermore, we discuss the effect of electronic correlations and self interaction correction on the electronics properties of these systems.