Electronic properties and 1/3 magnetization plateau of the S=1/2 magnetism Cu3(P2O6OH)2 |
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| Authors: | Long‐Juan Kong Guang‐Hua Liu Yu Zhang Ling Qiang |
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| Affiliation: | 1. Department of Physics, Tianjin Polytechnic University, Tianjin, China;2. School of physics, Peking University, Beijing, China |
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| Abstract: | First, the geometrical structure, energy band structure, density of states, and overlap population of the copper hydroxydiphosphate (  ) 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  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. © 2014 Wiley Periodicals, Inc. |
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| Keywords: | density functional theory electrical properties magnetic properties semiconductor |
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