论文标题
新颖的铜铜类似物
Novel Copper Fluoride Analogs of Cuprates
论文作者
论文摘要
根据Cu-F系统中稳定化合物的第一原理进化晶体结构的预测，我们预测了两个实验未知的稳定阶段-CU2F5和CUF3。 CU2F5包括两个相互作用的磁性子系统与氧化态中的Cu原子+2和+3。 CUF3包含具有抗铁磁耦合的晶格的磁Cu 3+离子。我们表明，像众所周知的KCUF3一样，可以通过电子掺杂将某些或全部Cu 3+离子降低至Cu 2+。在DFT+U框架中计算出的电子结构之间的显着相似性表明，掺杂的CUF3和CU2F5可能具有与蛋饼相同的机制具有高温超导性。
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.
