Magnetism and Magnetic Anisotropy of Transition Metal-Phthalocyanine   Molecules
  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. 
Jun Hu and Ruqian Wu
cond-mat.mtrl-sci