Spin and orbital magnetism in phthalocyanine functionalized with 3d transition metals: A relativistic density functional theory study

Abstract

The structural, magnetic, and electronic properties of 3d transition metal phthalocyanines, TMPc (TM = Sc-Ni, Cu), were studied by a full potential local orbital method in the framework of relativistic density functional theory. Binding energies, charge transfers, spin and orbital magnetic moments, and magnetic anisotropy energies were determined. Spin-orbit coupling in full relativistic regime together with orbital polarization correction to the exchange-correlation functional added a notable orbital contribution to magnetic moments of the individual 3d transition metals. In the presence of orbital polarization correction, significant in-plane orbital magnetic moments of 1.38 μB and 1.03 μB were found for vanadium atom in VPc and cobalt atom in CoPc, respectively. Besides, VPc showed planar magnetic anisotropy with 51.5 meV energy gain. Our calculations revealed that FePc has an out-of-plane easy axis.