铜酸盐的新型氟化铜类似物
Novel Copper Fluoride Analogs of Cuprates
摘要：
在Cu-F体系稳定化合物的第一性原理演化晶体结构预测的基础上，我们预测了两个实验未知的稳定相--Cu 2F 5和CuF 3。Cu 2F 5包含两个相互作用的磁性子系统，其中Cu原子处于+2和+3氧化态。CuF 3中含有磁性Cu 3+离子，形成具有反铁磁耦合的晶格。我们发现，部分或全部的Cu 3+离子可以通过电子掺杂还原为Cu 2+，如众所周知的KCuF 3。在DFT+U的框架中计算的电子结构之间的显着相似性表明，掺杂的CuF 3和Cu 2F 5可能表现出高温超导性与铜酸盐相同的机制。
英文摘要：
On the basis of the first-principles evolutionary crystal structure prediction of stable compounds in the Cu-F system, we predict two experimentally unknown stable phases -- Cu2F5 and CuF3. Cu2F5 comprises two interacting magnetic subsystems with the Cu atoms in the oxidation states +2 and +3. CuF3 contains magnetic Cu 3+ ions forming a lattice with the antiferromagnetic coupling. We showed that some or all of Cu 3+ ions can be reduced to Cu 2+ by electron doping, as in the well known KCuF3. Significant similarities between the electronic structures calculated in the framework of DFT+U suggest that doped CuF3 and Cu2F5 may exhibit high-temperature superconductivity with the same mechanism as in cuprates.
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