Theoretical Reinvestigation of the Electronic Structure of CuNCN: the Influence of Packing on the Magnetic Properties
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- 作者：Hongping Xiang ; Xiaohui Liu ; Richard Dronskowski
- 刊名：Journal of Physical Chemistry C
- 出版年：2009
- 出版时间：October 29, 2009
- 年：2009
- 卷：113
- 期：43
- 页码：18891-18896
- 全文大小：304K
- 年卷期：v.113,no.43(October 29, 2009)
- ISSN：1932-7455
文摘
The electronic structure and magnetic properties of CuNCN have been reinvestigated by density-functional theory including explicit electronic correlation (GGA+U). The calculated results show that CuNCN is a semiconductor with a band gap of 0.1 eV and without any local magnetic moments, in practically quantitative agreement with experiment. The coupling constant (J1, J2, and J3) between the nearest-neighbor Cu(II) ions have been calculated as a function of the dihedral angle between the central CuN4 unit and its N═C═N carbodiimide ligands changing from 145° (experimental value) to 180° (hypothetical value). Only if the dihedral angle is close to 180°, CuNCN exhibits a local magnetic moment, characteristic for Cu2+, and adopts an antiferromagnetic structure (intralayer ferromagnetic, interlayer antiferro-magnetic). The former discrepancy between experiment and density functional theory appears to be solved.