Electronic Properties and 1/3 Magnetization Plateau of the S=1/2 Magnetism Cu3(P2O6OH)2

First, the geometrical structure, energy band structure, density of states, and overlap population of the copper hydroxydiphosphate (Cu-3(P2O6OH)(2)) are investigated systematically using the first-principles density functional method. The generalized gradient approximations (GGA)+U method is adopted to consider the on-site coulomb repulsion on Cu 3d orbits. The theoretical structural results obtained by the geometry optimization agree well with the experimental data. Energy band structures show that the Cu-3(P2O6OH)(2) belongs to a semiconductor. It is found that the on-site Coulomb repulsion plays a key role in the opening of the energy gap. The uppest valence band is found to be mainly contributed from O 2p and Cu 3d states, but the lowest conduction band is characterized by Cu 3d state. Furthermore, a strong hybridization between O-2p and Cu-3d orbits is observed. Then, the magnetization, bipartite entanglement, and the nearest-neighbor correlations in such a cuprate are calculated by the infinite time-evolving block decimation algorithm. Distinctive magnetization plateaus accompanied with some interesting bipartite entanglement and correlation plateaus are observed at T=0 k in the thermodynamic limit. (c) 2014 Wiley Periodicals, Inc.