Magnetism in stoichiometric and off-stoichiometric MnO clusters: Insights from {\it ab initio} theory
Magnetism in stoichiometric and off-stoichiometric MnO clusters: Insights from {\it ab initio} theory
We study the composition dependent evolution of geometric and magnetic structures of MnO clusters within density functional theory. A systematic and extensive search through the potential energy surface is performed to identify the correct ground state, and significant isomers. We find that the magnetic structures in these MnO clusters are …