Electronic properties and 1/3 magnetization plateau of the S=1/2 magnetism Cu 3 (P 2 O 6 OH) 2

First, the geometrical structure, energy band structure, density of states, and overlap population of the copper hydroxydiphosphate (Cu 3( P 2 O 6 OH ) 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 3 d orbits. The theoretical structural results obtained by the geometry optimization agree well with the experimental data. Energy band structures show that theCu 3( P 2 O 6 OH ) 2belongs 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 2 p and Cu 3 d states, but the lowest conduction band is characterized by Cu 3 d state. Furthermore, a strong hybridization between O‐2 p and Cu‐3 d 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. © 2014 Wiley Periodicals, Inc.