First-Principles Study of Magnetism in Bilayer Manganese Phthalocyanine
Haechan Park1 , Shuanglong Liu1 , James N. Fry2 , and Hai-Ping Cheng1
1 Department of Physics and the Quantum Theory Project, University of Florida, Gainesville, FL 32611
2Department of Physics, University of Florida, Gainesville, FL 32611
Magnetism in two dimensional materials has recently become a hot research topic due to its potential applications in spintronics and physical properties that arise from low dimensionality. Previously, monolayer manganese phthalocyanine (MnPc) has been synthesized experimentally, and theoretical studies have revealed that its magnetic properties can be tuned by substituting cations, applying biaxial strain, and imposing a gate voltage. In this first-principles study we examine the properties of bilayer MnPc using density functional theory (DFT). According to our simulations, Mn-toMn on-top stacking is found to be energetically less favorable, and we determine the stable position of the top layer relative to the bottom layer. When bilayer MnPc is in its ground state, both MnPc layers are in the ferromagnetic (FM) state, although the ground state of monolayer MnPc is Collinear Antiferromagnetic (CAF), indicating that the interlayer magnetic coupling is very important. We will discuss further the nature of intra- and inter-layer magnetic couplings.
This work was supported by the US Department of Energy (DOE), Office of Basic Energy Sciences (BES), under Contract No. DE-FG02-02ER45995. Computations were done using the utilities of NERSC and UFRC.