Center of New Technologies, University of Warsaw, Banacha 2c, 02097, Warsaw, Poland.
Faculty of Mathematics and Natural Sciences, Cardinal Stefan Wyszyński University in Warsaw, Wóycickiego 1/3, 01938, Warsaw, Poland.
Angew Chem Int Ed Engl. 2017 Aug 14;56(34):10114-10117. doi: 10.1002/anie.201700932. Epub 2017 May 9.
Strong magnetic coupling between the spins of unpaired electrons is an essential ingredient of many fascinating physical phenomena. Here we report calculations using the hybrid HSE06 functional of magnetic superexchange constants, J, for a series of low-dimensional Cu and Ag binary and ternary systems with fluoride and oxide ligands. The calculations correctly reproduce the sign and size of the magnetic superexchange constants for prototypical antiferromagnetic (AFM) 1D (J ) and 2D (J ) systems, while overestimating the absolute values of J by about 11 %. We find that [AgF][BF ], a quasi-1D system with linear infinite [Ag F ] chains, is predicted to exhibit an unprecedented strong AFM superexchange via one atom (F), with J about -300 meV. Compression of [AgF][BF ] to 10 GPa should lead to a further increase in AFM interactions with J reaching -360 meV at 10 GPa.
未配对电子自旋之间的强磁耦合是许多迷人物理现象的基本要素。在这里，我们报告了使用混合 HSE06 函数计算一系列具有氟化物和氧化物配体的 Cu 和 Ag 二元和三元低维系统的磁超交换常数 J 的结果。这些计算正确地再现了典型反铁磁 (AFM) 1D (J ) 和 2D (J ) 体系中磁超交换常数的符号和大小，而对 J 的绝对值的高估约为 11%。我们发现，[AgF][BF ]，一个具有线性无限 [AgF] 链的准 1D 体系，预计将通过一个原子 (F) 表现出前所未有的强 AFM 超交换，其 J 约为-300 meV。将 [AgF][BF ] 压缩至 10 GPa 应导致 AFM 相互作用进一步增强，在 10 GPa 时 J 达到-360 meV。
