Magnetism and Magnetic Anisotropy of Transition Metal-Phthalocyanine Molecules

TL;DR

This paper investigates the magnetic properties of transition metal-Phthalocyanine molecules using first-principles calculations, revealing potential for high-temperature single-molecule magnets with ultrahigh thermal stability.

Contribution

It establishes the mechanism determining magnetic anisotropy energy in TM-Pc molecules and identifies Os addition as a way to achieve colossal MAE over 100 meV.

Findings

Colossal MAE > 100 meV achieved with Os addition

Mechanism of MAE in TM-Pc molecules elucidated

Potential for ultrahigh thermal stability in devices

Abstract

Search for single-molecule magnets (SMMs) with high blocking temperature (TB) is urgent for practical applications in magnetic recording, molecular spintronics and quantum computing. Based on the First-principles calculations, magnetic anisotropy energies (MAE) of the transition metal-Phthalocyanine (TM-Pc) molecules are investigated and the mechanism that determines the MAE of TM-Pc molecules is established. In particular, colossal MAE > 100 meV can be obtained by adding an Os atom on RuPc and OsPc, so these molecules may offer ultrahigh thermal stability in devices.