Abstract
Exploring giant magnetic anisotropy in small magnetic nanostructures is of technological merit for information storage. Large magnetic anisotropy energy (MAE) over 50 meV in magnetic nanostructure is desired for practical applications. Here we show the possibility to boost the magnetic anisotropy of the smallest magnetic nanostructure—transition metal dimer. Through systematic first-principles calculations, we proposed an effective way to enhance the MAE of an iridium dimer from 77 meV to 223–294 meV by simply attaching a halogen atom at one end of the Ir–Ir bond. The underlying mechanism for the enormous MAE is attributed to the rearrangement of the molecular orbitals which alters the spin-orbit coupling Hamiltonian and hence the magnetic anisotropy. Our strategy can be generalized to design other magnetic molecules or clusters to obtain giant magnetic anisotropy.
Highlights
Exploring giant magnetic anisotropy in small magnetic nanostructures is of technological merit for information storage
There are two keys to achieve a large magnetic anisotropy energy (MAE): (i) large spin-orbit coupling (SOC) constant ξ which exists in heavy atoms such as 5d TM atoms; (ii) specific energy diagram to reduce the denominator in Eq (1) that can be realized by appropriate ligand field
It is known that local density approximation (LDA) tends to overbind metal clusters[33,34,35] and the difference between the computational and experimental values originates from the approximation of LDA itself, as well as the zero-temperature nature of density functional theory (DFT) static calculations
Summary
Exploring giant magnetic anisotropy in small magnetic nanostructures is of technological merit for information storage. Large magnetic anisotropy energy (MAE) over 50 meV in magnetic nanostructure is desired for practical applications. Reading and writing quantum magnetic states in magnetic nanostructures with only a few transitionmetal (TM) or rare-earth (RE) atoms were achieved by several experimental groups[1,2,3,4,5,6,7] These investigations demonstrate the fascinating possibility to utilize magnetic nanostructures and even single atoms in nanometer-scale spintronics devices. In this realm, the magnetic anisotropy of a magnetic nanostructure is a critical factor because it prevents the random spin reorientation induced by thermal fluctuations. A giant zero field splitting (ZFS) of 58
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