论文标题
hgba $ _ {2} $ ca $ _ {n-1} $ cu $ _ {n} $ o $ _ {2n+2+x} $的第一原理电子结构调查
First-principles electronic structure investigation of HgBa$_{2}$Ca$_{n-1}$Cu$_{n}$O$_{2n+2+x}$ with the SCAN density functional
论文作者
论文摘要
我们执行第一原则计算，以研究HGBA $ _ {2} $ ca $ _ {n-1} $ cu $ _ {n} $ _ {n} $ o $ _ {2n+2+x} $ copper氧化扫描meta-GGA密度功能。我们的计算预测，抗铁磁绝缘子的基态基态，其能量差距会随着CuO $ _ {2} $ planes的数量而减小。我们以$ x $的价格报告结构，电子和磁性演变，这与实验相一致。我们发现，在$ x \ $ x \ 0.25 $上，在Sommerfeld参数峰值的单层化合物中，状态的密度增强了，最近已将其作为量子关键性通用性的可能签名进行了讨论。
We perform first-principles calculation to study the electronic structure of HgBa$_{2}$Ca$_{n-1}$Cu$_{n}$O$_{2n+2+x}$ copper oxides up to $n = 6$ for the undoped parent compound $(x = 0)$ and up to $n = 3$ for the doped compound $(x > 0)$ by means of the SCAN meta-GGA density functional. Our calculations predict an antiferromagnetic insulator ground state for the parent compounds with an energy gap that decreases with the number of CuO$_{2}$ planes. We report structural, electronic and magnetic order evolution with $x$ which agree with experiments. We find an enhanced density of states at Fermi level at $x \approx 0.25$ for the single-layered compound manifesting in a peak of the Sommerfeld parameter, which recently has been discussed as a possible signature of quantum criticality generic to all cuprates.
