期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 115, 期 6, 页码 406-412出版社
WILEY-BLACKWELL
DOI: 10.1002/qua.24861
关键词
density functional theory; electrical properties; magnetic properties; semiconductor
类别
资金
- Chinese National Science Foundation [11347008]
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据